(3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C24H21F3N2O4 — CID 90094384

IUPAC(3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)ccn1
InChIInChI=1S/C24H21F3N2O4/c1-14-5-3-4-6-17(14)20(13-22(30)31)29-23(32)15-9-10-28-19(11-15)18-8-7-16(24(25,26)27)12-21(18)33-2/h3-12,20H,13H2,1-2H3,(H,29,32)(H,30,31)/t20-/m0/s1
InChIKeyUUHLOCLFLZMOOH-FQEVSTJZSA-N
MW458.44 g/mol
LogP5.03
Rot. Bonds7

About (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90094384) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90094384
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name(3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)ccn1
InChIInChI=1S/C24H21F3N2O4/c1-14-5-3-4-6-17(14)20(13-22(30)31)29-23(32)15-9-10-28-19(11-15)18-8-7-16(24(25,26)27)12-21(18)33-2/h3-12,20H,13H2,1-2H3,(H,29,32)(H,30,31)/t20-/m0/s1
InChIKeyUUHLOCLFLZMOOH-FQEVSTJZSA-N
XLogP5.03
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 90094384) is (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1cc(C(F)(F)F)ccc1-c1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)ccn1.
What is the InChIKey of (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is UUHLOCLFLZMOOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-14-5-3-4-6-17(14)20(13-22(30)31)29-23(32)15-9-10-28-19(11-15)18-8-7-16(24(25,26)27)12-21(18)33-2/h3-12,20H,13H2,1-2H3,(H,29,32)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 458.44 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90094384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).