(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid

C19H18F5NO2 — CID 69139681

IUPAC(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
SMILESCCC[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H18F5NO2/c1-2-3-16(18(26)27)25-17(19(22,23)24)12-6-4-11(5-7-12)13-8-9-14(20)15(21)10-13/h4-10,16-17,25H,2-3H2,1H3,(H,26,27)/t16-,17-/m0/s1
InChIKeyAFWHKSBGNZPMRU-IRXDYDNUSA-N
MW387.35 g/mol
LogP5.08
Rot. Bonds7

About (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid

(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid (PubChem CID 69139681) has the molecular formula C19H18F5NO2 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
PubChem CID69139681
Molecular FormulaC19H18F5NO2
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
SMILESCCC[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H18F5NO2/c1-2-3-16(18(26)27)25-17(19(22,23)24)12-6-4-11(5-7-12)13-8-9-14(20)15(21)10-13/h4-10,16-17,25H,2-3H2,1H3,(H,26,27)/t16-,17-/m0/s1
InChIKeyAFWHKSBGNZPMRU-IRXDYDNUSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
CID 152601846
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
CID 68777602
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
1-[(3S)-2-oxo-3-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]hexyl]cyclopropane-1-carbonitrile
CID 58437148
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-[[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]amino]pentanoic acid
CID 82312991
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
CID 83041436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid (CID 69139681) is (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid is CCC[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The InChIKey is AFWHKSBGNZPMRU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18F5NO2/c1-2-3-16(18(26)27)25-17(19(22,23)24)12-6-4-11(5-7-12)13-8-9-14(20)15(21)10-13/h4-10,16-17,25H,2-3H2,1H3,(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
(2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid has a molecular weight of 387.35 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid is sourced from PubChem (CID 69139681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).