(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid

C20H17F3N2O3 — CID 67360279

IUPAC(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
SMILESN#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)17-8-4-3-6-14(17)10-18(26)25-16(11-19(27)28)9-13-5-1-2-7-15(13)12-24/h1-8,16H,9-11H2,(H,25,26)(H,27,28)/t16-/m1/s1
InChIKeyFJIMBFVYTGDGFH-MRXNPFEDSA-N
MW390.36 g/mol
LogP3.32
Rot. Bonds7

About (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid

(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid (PubChem CID 67360279) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
PubChem CID67360279
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
SMILESN#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)17-8-4-3-6-14(17)10-18(26)25-16(11-19(27)28)9-13-5-1-2-7-15(13)12-24/h1-8,16H,9-11H2,(H,25,26)(H,27,28)/t16-/m1/s1
InChIKeyFJIMBFVYTGDGFH-MRXNPFEDSA-N
XLogP3.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid (CID 67360279) is (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid is N#Cc1ccccc1C[C@H](CC(=O)O)NC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The InChIKey is FJIMBFVYTGDGFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c21-20(22,23)17-8-4-3-6-14(17)10-18(26)25-16(11-19(27)28)9-13-5-1-2-7-15(13)12-24/h1-8,16H,9-11H2,(H,25,26)(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid has a molecular weight of 390.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 67360279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).