(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one

C123H172Br4Cl3F6N9O8 — CID 159824925

IUPAC(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN1CC[C@@H](N(C)C)[C@@H](F)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN(C)C(C)C)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CN)c1ccc(Br)cc1F.CC(C)C(=O)[C@H](CN)c1ccc(Cl)cc1F.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)cc1F.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Cl)cc1F.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1F.Cc1ccc([C@@H](CNC(C)(C)C)C(=O)C(C)C)cc1
InChIInChI=1S/C19H28ClFN2O.C17H27NO.C16H21BrFNO.C16H24BrNO.C16H21ClFNO.C15H21BrFNO.C12H15BrFNO.C12H15ClFNO/c1-13(2)19(24)16(14-5-7-15(20)8-6-14)11-23-10-9-18(22(3)4)17(21)12-23;1-12(2)16(19)15(11-18-17(4,5)6)14-9-7-13(3)8-10-14;1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18;1-11(2)16(19)15(10-18(5)12(3)4)13-6-8-14(17)9-7-13;1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18;1-9(2)15(19)13(8-18-10(3)4)12-6-5-11(16)7-14(12)17;2*1-7(2)12(16)10(6-15)9-4-3-8(13)5-11(9)14/h5-8,13,16-18H,9-12H2,1-4H3;7-10,12,15,18H,11H2,1-6H3;5-7,10-11,14,19H,3-4,8-9H2,1-2H3;6-9,11-12,15H,10H2,1-5H3;5-7,10-11,14,19H,3-4,8-9H2,1-2H3;5-7,9-10,13,18H,8H2,1-4H3;2*3-5,7,10H,6,15H2,1-2H3/t16?,17-,18+;15-;14-;15-;14-;13-;2*10-/m01111111/s1
InChIKeyNMSFIKQPTBNDCF-IDKMIJDASA-N
MW2444.75 g/mol
LogP28.59
Rot. Bonds45

About (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one

(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one (PubChem CID 159824925) has the molecular formula C123H172Br4Cl3F6N9O8 and a molecular weight of 2444.75 g/mol. Its IUPAC name is (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one
PubChem CID159824925
Molecular FormulaC123H172Br4Cl3F6N9O8
Molecular Weight2444.75 g/mol
Exact Mass2437.90
IUPAC Name(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN1CC[C@@H](N(C)C)[C@@H](F)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN(C)C(C)C)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CN)c1ccc(Br)cc1F.CC(C)C(=O)[C@H](CN)c1ccc(Cl)cc1F.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)cc1F.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Cl)cc1F.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1F.Cc1ccc([C@@H](CNC(C)(C)C)C(=O)C(C)C)cc1
InChIInChI=1S/C19H28ClFN2O.C17H27NO.C16H21BrFNO.C16H24BrNO.C16H21ClFNO.C15H21BrFNO.C12H15BrFNO.C12H15ClFNO/c1-13(2)19(24)16(14-5-7-15(20)8-6-14)11-23-10-9-18(22(3)4)17(21)12-23;1-12(2)16(19)15(11-18-17(4,5)6)14-9-7-13(3)8-10-14;1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18;1-11(2)16(19)15(10-18(5)12(3)4)13-6-8-14(17)9-7-13;1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18;1-9(2)15(19)13(8-18-10(3)4)12-6-5-11(16)7-14(12)17;2*1-7(2)12(16)10(6-15)9-4-3-8(13)5-11(9)14/h5-8,13,16-18H,9-12H2,1-4H3;7-10,12,15,18H,11H2,1-6H3;5-7,10-11,14,19H,3-4,8-9H2,1-2H3;6-9,11-12,15H,10H2,1-5H3;5-7,10-11,14,19H,3-4,8-9H2,1-2H3;5-7,9-10,13,18H,8H2,1-4H3;2*3-5,7,10H,6,15H2,1-2H3/t16?,17-,18+;15-;14-;15-;14-;13-;2*10-/m01111111/s1
InChIKeyNMSFIKQPTBNDCF-IDKMIJDASA-N
XLogP28.59
TPSA246.44 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.75
LogP ≤ 528.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one with MolForge

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Related Compounds

(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2R)-2-(4-bromo-3-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2R)-1-(tert-butylamino)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(4-methylpiperazin-1-yl)pentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(2-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 165005830
(2S)-1-amino-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;2-(4-bromophenyl)-4,4-dimethyl-1-(propan-2-ylamino)pentan-3-one;2-(4-chlorophenyl)-4,4-dimethyl-1-[methyl(propan-2-yl)amino]pentan-3-one;2-(4-chlorophenyl)-1-(ethylamino)-4,4-dimethylpentan-3-one;2-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-methylpentan-3-one;2-(4-chlorophenyl)-1-(2-hydroxyethylamino)-4,4-dimethylpentan-3-one;2-(4-chlorophenyl)-1-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-4,4-dimethylpentan-3-one;4-(4-chlorophenyl)-2-methyl-6-(4-methylcyclohexyl)hexan-3-one
CID 159385728
(2S)-1-amino-2-(4-bromo-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-4-methyl-2-[4-(trifluoromethoxy)phenyl]pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-(4-methylphenyl)-1-(oxan-4-ylamino)pentan-3-one
CID 165020868
(2S)-1-amino-2-(4-bromophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-1-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2R)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
CID 159315208
(2S)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-(2-fluoroethylamino)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(oxolan-3-ylamino)pentan-3-one;(2S)-2-(4-fluoro-3-methoxyphenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]-1-(propan-2-ylamino)pentan-3-one
CID 159925449
(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide
CID 67518749
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2S)-1-(cyclopropylmethylamino)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 59671083
(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671117
2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 71133249
1-amino-2-(3,4-dichlorophenyl)-4,4-dimethylpentan-3-one;2-(4-chlorophenyl)-1-(ethylamino)-4,4-dimethylpentan-3-one;2-(4-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpentan-3-one;2-(4-chlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4,4-dimethylpentan-3-one;2-(4-chlorophenyl)-4-methyl-1-(pyridin-3-ylmethylamino)pentan-3-one;1-[3-(4-chlorophenyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one;1-(ethylamino)-2-(4-fluorophenyl)-4,4-dimethylpentan-3-one;2-(4-fluorophenyl)-4,4-dimethyl-1-(methylamino)pentan-3-one;bis(4-methyl-2-(4-methylphenyl)-1-(propan-2-ylamino)pentan-3-one)
CID 158352512
(2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;2-(4-bromo-3-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one;(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-N,N-bis(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine;N-[(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentyl]formamide;(2S)-2-(3,4-dichlorophenyl)-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-3-one;(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one;bis((2R)-2-(3,4-dichlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one)
CID 157406965

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one?
The IUPAC name of (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one (CID 159824925) is (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one.
What is the SMILES notation for (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one?
The canonical SMILES for (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one is CC(C)C(=O)C(CN1CC[C@@H](N(C)C)[C@@H](F)C1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CN(C)C(C)C)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CN)c1ccc(Br)cc1F.CC(C)C(=O)[C@H](CN)c1ccc(Cl)cc1F.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)cc1F.CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Cl)cc1F.CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1F.Cc1ccc([C@@H](CNC(C)(C)C)C(=O)C(C)C)cc1.
What is the InChIKey of (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one?
The InChIKey is NMSFIKQPTBNDCF-IDKMIJDASA-N. The full InChI is InChI=1S/C19H28ClFN2O.C17H27NO.C16H21BrFNO.C16H24BrNO.C16H21ClFNO.C15H21BrFNO.C12H15BrFNO.C12H15ClFNO/c1-13(2)19(24)16(14-5-7-15(20)8-6-14)11-23-10-9-18(22(3)4)17(21)12-23;1-12(2)16(19)15(11-18-17(4,5)6)14-9-7-13(3)8-10-14;1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18;1-11(2)16(19)15(10-18(5)12(3)4)13-6-8-14(17)9-7-13;1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18;1-9(2)15(19)13(8-18-10(3)4)12-6-5-11(16)7-14(12)17;2*1-7(2)12(16)10(6-15)9-4-3-8(13)5-11(9)14/h5-8,13,16-18H,9-12H2,1-4H3;7-10,12,15,18H,11H2,1-6H3;5-7,10-11,14,19H,3-4,8-9H2,1-2H3;6-9,11-12,15H,10H2,1-5H3;5-7,10-11,14,19H,3-4,8-9H2,1-2H3;5-7,9-10,13,18H,8H2,1-4H3;2*3-5,7,10H,6,15H2,1-2H3/t16?,17-,18+;15-;14-;15-;14-;13-;2*10-/m01111111/s1.
What are the key properties of (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one?
(2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one has a molecular weight of 2444.75 g/mol, XLogP of 28.59, 45 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-2-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one;(2S)-1-amino-2-(4-chloro-2-fluorophenyl)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one;(2S)-2-(4-bromophenyl)-4-methyl-1-[methyl(propan-2-yl)amino]pentan-3-one;(2S)-1-(tert-butylamino)-4-methyl-2-(4-methylphenyl)pentan-3-one;(2S)-2-(4-chloro-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one;2-(4-chlorophenyl)-1-[(3S,4R)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-4-methylpentan-3-one is sourced from PubChem (CID 159824925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).