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

C20H19F3N2O2 — CID 69140726

IUPAC(2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
SMILESCCC[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19F3N2O2/c1-2-3-17(19(26)27)25-18(20(21,22)23)16-10-8-15(9-11-16)14-6-4-13(12-24)5-7-14/h4-11,17-18,25H,2-3H2,1H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyYPMUZPYHEHWCMI-ROUUACIJSA-N
MW376.38 g/mol
LogP4.67
Rot. Bonds7

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

(2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid (PubChem CID 69140726) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
PubChem CID69140726
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid
SMILESCCC[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H19F3N2O2/c1-2-3-17(19(26)27)25-18(20(21,22)23)16-10-8-15(9-11-16)14-6-4-13(12-24)5-7-14/h4-11,17-18,25H,2-3H2,1H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyYPMUZPYHEHWCMI-ROUUACIJSA-N
XLogP4.67
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid (CID 69140726) is (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid is CCC[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
The InChIKey is YPMUZPYHEHWCMI-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-2-3-17(19(26)27)25-18(20(21,22)23)16-10-8-15(9-11-16)14-6-4-13(12-24)5-7-14/h4-11,17-18,25H,2-3H2,1H3,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid?
(2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid has a molecular weight of 376.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino]pentanoic acid is sourced from PubChem (CID 69140726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).