(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

C88H100BrCl3F14N4O16S — CID 167536837

IUPAC(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
SMILESO=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](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
InChIInChI=1S/C24H29ClF3NO4.2C22H24ClF4NO4.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;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);7,9,11,13-14,17H,1-6,8,10H2,(H,28,29)/t18-,19+,21+;2*15-,16+,19+;13-,14+,17+/m1111/s1
InChIKeyARAXLSBZMJJPAK-UOVSZKQXSA-N
MW1954.08 g/mol
LogP20.67
Rot. Bonds28

About (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

(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 (PubChem CID 167536837) has the molecular formula C88H100BrCl3F14N4O16S and a molecular weight of 1954.08 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;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.

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;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
PubChem CID167536837
Molecular FormulaC88H100BrCl3F14N4O16S
Molecular Weight1954.08 g/mol
Exact Mass1950.49
IUPAC Name(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
SMILESO=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](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
InChIInChI=1S/C24H29ClF3NO4.2C22H24ClF4NO4.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;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);7,9,11,13-14,17H,1-6,8,10H2,(H,28,29)/t18-,19+,21+;2*15-,16+,19+;13-,14+,17+/m1111/s1
InChIKeyARAXLSBZMJJPAK-UOVSZKQXSA-N
XLogP20.67
TPSA298.72 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001954.08
LogP ≤ 520.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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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;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?
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;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) is (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.
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;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?
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;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 is 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](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.
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;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?
The InChIKey is ARAXLSBZMJJPAK-UOVSZKQXSA-N. The full InChI is InChI=1S/C24H29ClF3NO4.2C22H24ClF4NO4.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;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);7,9,11,13-14,17H,1-6,8,10H2,(H,28,29)/t18-,19+,21+;2*15-,16+,19+;13-,14+,17+/m1111/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;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?
(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 has a molecular weight of 1954.08 g/mol, XLogP of 20.67, 28 rotatable bonds, 4 hydrogen bond donors, and 13 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;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 is sourced from PubChem (CID 167536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).