(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid

C152H171BrCl7F22N7O28S — CID 157332515

IUPAC(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2ccc(Br)s2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)C[C@@H](C1CCCCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2ccccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](Cc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](Cc2ccccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C24H29ClF3NO4.C22H24Cl2F3NO4.C22H24ClF4NO4.C22H25ClF3NO4.2C21H23ClF3NO4.C20H23BrF3NO4S/c25-17-10-6-7-15(13-17)11-12-18-21(23(32)33)29(22(18)31)20(30)14-19(24(26,27)28)16-8-4-2-1-3-5-9-16;2*23-14-7-9-17(24)13(10-14)6-8-15-19(21(31)32)28(20(15)30)18(29)11-16(22(25,26)27)12-4-2-1-3-5-12;23-17-9-5-4-8-14(17)10-11-15-19(21(30)31)27(20(15)29)18(28)12-16(22(24,25)26)13-6-2-1-3-7-13;22-16-9-5-4-8-13(16)10-14-18(20(29)30)26(19(14)28)17(27)11-15(21(23,24)25)12-6-2-1-3-7-12;22-14-8-6-12(7-9-14)10-15-18(20(29)30)26(19(15)28)17(27)11-16(21(23,24)25)13-4-2-1-3-5-13;21-15-9-7-12(30-15)6-8-13-17(19(28)29)25(18(13)27)16(26)10-14(20(22,23)24)11-4-2-1-3-5-11/h6-7,10,13,16,18-19,21H,1-5,8-9,11-12,14H2,(H,32,33);2*7,9-10,12,15-16,19H,1-6,8,11H2,(H,31,32);4-5,8-9,13,15-16,19H,1-3,6-7,10-12H2,(H,30,31);4-5,8-9,12,14-15,18H,1-3,6-7,10-11H2,(H,29,30);6-9,13,15-16,18H,1-5,10-11H2,(H,29,30);7,9,11,13-14,17H,1-6,8,10H2,(H,28,29)/t18-,19+,21+;3*15-,16+,19+;14-,15+,18+;15-,16+,18+;13-,14+,17+/m1111111/s1
InChIKeyBFLLEKACZSXUQR-CFWYNIEBSA-N
MW3322.16 g/mol
LogP34.98
Rot. Bonds47

About (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 157332515) has the molecular formula C152H171BrCl7F22N7O28S and a molecular weight of 3322.16 g/mol. Its IUPAC name is (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID157332515
Molecular FormulaC152H171BrCl7F22N7O28S
Molecular Weight3322.16 g/mol
Exact Mass3315.85
IUPAC Name(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2ccc(Br)s2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)C[C@@H](C1CCCCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2ccccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](Cc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](Cc2ccccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C24H29ClF3NO4.C22H24Cl2F3NO4.C22H24ClF4NO4.C22H25ClF3NO4.2C21H23ClF3NO4.C20H23BrF3NO4S/c25-17-10-6-7-15(13-17)11-12-18-21(23(32)33)29(22(18)31)20(30)14-19(24(26,27)28)16-8-4-2-1-3-5-9-16;2*23-14-7-9-17(24)13(10-14)6-8-15-19(21(31)32)28(20(15)30)18(29)11-16(22(25,26)27)12-4-2-1-3-5-12;23-17-9-5-4-8-14(17)10-11-15-19(21(30)31)27(20(15)29)18(28)12-16(22(24,25)26)13-6-2-1-3-7-13;22-16-9-5-4-8-13(16)10-14-18(20(29)30)26(19(14)28)17(27)11-15(21(23,24)25)12-6-2-1-3-7-12;22-14-8-6-12(7-9-14)10-15-18(20(29)30)26(19(15)28)17(27)11-16(21(23,24)25)13-4-2-1-3-5-13;21-15-9-7-12(30-15)6-8-13-17(19(28)29)25(18(13)27)16(26)10-14(20(22,23)24)11-4-2-1-3-5-11/h6-7,10,13,16,18-19,21H,1-5,8-9,11-12,14H2,(H,32,33);2*7,9-10,12,15-16,19H,1-6,8,11H2,(H,31,32);4-5,8-9,13,15-16,19H,1-3,6-7,10-12H2,(H,30,31);4-5,8-9,12,14-15,18H,1-3,6-7,10-11H2,(H,29,30);6-9,13,15-16,18H,1-5,10-11H2,(H,29,30);7,9,11,13-14,17H,1-6,8,10H2,(H,28,29)/t18-,19+,21+;3*15-,16+,19+;14-,15+,18+;15-,16+,18+;13-,14+,17+/m1111111/s1
InChIKeyBFLLEKACZSXUQR-CFWYNIEBSA-N
XLogP34.98
TPSA522.76 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds47
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003322.16
LogP ≤ 534.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid);(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 167536837
(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 148722055
(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157356880
3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123873233
(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(3-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylate
CID 158347291
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118299490
(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one
CID 174176534
(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
CID 144899691
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid (CID 157332515) is (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cc(Cl)ccc2F)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2ccc(Br)s2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2cccc(Cl)c2)C(=O)N1C(=O)C[C@@H](C1CCCCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](CCc2ccccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](Cc2ccc(Cl)cc2)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.O=C(O)[C@@H]1[C@@H](Cc2ccccc2Cl)C(=O)N1C(=O)C[C@@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is BFLLEKACZSXUQR-CFWYNIEBSA-N. The full InChI is InChI=1S/C24H29ClF3NO4.C22H24Cl2F3NO4.C22H24ClF4NO4.C22H25ClF3NO4.2C21H23ClF3NO4.C20H23BrF3NO4S/c25-17-10-6-7-15(13-17)11-12-18-21(23(32)33)29(22(18)31)20(30)14-19(24(26,27)28)16-8-4-2-1-3-5-9-16;2*23-14-7-9-17(24)13(10-14)6-8-15-19(21(31)32)28(20(15)30)18(29)11-16(22(25,26)27)12-4-2-1-3-5-12;23-17-9-5-4-8-14(17)10-11-15-19(21(30)31)27(20(15)29)18(28)12-16(22(24,25)26)13-6-2-1-3-7-13;22-16-9-5-4-8-13(16)10-14-18(20(29)30)26(19(14)28)17(27)11-15(21(23,24)25)12-6-2-1-3-7-12;22-14-8-6-12(7-9-14)10-15-18(20(29)30)26(19(15)28)17(27)11-16(21(23,24)25)13-4-2-1-3-5-13;21-15-9-7-12(30-15)6-8-13-17(19(28)29)25(18(13)27)16(26)10-14(20(22,23)24)11-4-2-1-3-5-11/h6-7,10,13,16,18-19,21H,1-5,8-9,11-12,14H2,(H,32,33);2*7,9-10,12,15-16,19H,1-6,8,11H2,(H,31,32);4-5,8-9,13,15-16,19H,1-3,6-7,10-12H2,(H,30,31);4-5,8-9,12,14-15,18H,1-3,6-7,10-11H2,(H,29,30);6-9,13,15-16,18H,1-5,10-11H2,(H,29,30);7,9,11,13-14,17H,1-6,8,10H2,(H,28,29)/t18-,19+,21+;3*15-,16+,19+;14-,15+,18+;15-,16+,18+;13-,14+,17+/m1111111/s1.
What are the key properties of (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 3322.16 g/mol, XLogP of 34.98, 47 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[2-(3-chlorophenyl)ethyl]-1-[(3S)-3-cyclooctyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(4-chlorophenyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-3-[2-(2,5-dichlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 157332515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).