3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

C30H23ClF3N3O4 — CID 71060110

IUPAC3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIInChI=1S/C30H23ClF3N3O4/c1-17-14-21(31)6-10-23(17)18-2-7-22(8-3-18)37-28(40)24-9-5-20(30(32,33)34)15-25(24)19-4-11-26(36-16-19)29(41)35-13-12-27(38)39/h2-11,14-16H,12-13H2,1H3,(H,35,41)(H,37,40)(H,38,39)
InChIKeyQISSKZBXYOVUJU-UHFFFAOYSA-N
MW581.98 g/mol
LogP6.85
Rot. Bonds8

About 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71060110) has the molecular formula C30H23ClF3N3O4 and a molecular weight of 581.98 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71060110
Molecular FormulaC30H23ClF3N3O4
Molecular Weight581.98 g/mol
Exact Mass581.13
IUPAC Name3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1
InChIInChI=1S/C30H23ClF3N3O4/c1-17-14-21(31)6-10-23(17)18-2-7-22(8-3-18)37-28(40)24-9-5-20(30(32,33)34)15-25(24)19-4-11-26(36-16-19)29(41)35-13-12-27(38)39/h2-11,14-16H,12-13H2,1H3,(H,35,41)(H,37,40)(H,38,39)
InChIKeyQISSKZBXYOVUJU-UHFFFAOYSA-N
XLogP6.85
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71060110) is 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2-c2ccc(C(=O)NCCC(=O)O)nc2)cc1.
What is the InChIKey of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is QISSKZBXYOVUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3N3O4/c1-17-14-21(31)6-10-23(17)18-2-7-22(8-3-18)37-28(40)24-9-5-20(30(32,33)34)15-25(24)19-4-11-26(36-16-19)29(41)35-13-12-27(38)39/h2-11,14-16H,12-13H2,1H3,(H,35,41)(H,37,40)(H,38,39).
What are the key properties of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 581.98 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71060110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).