3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid

C26H21ClF3N3O4 — CID 68602646

IUPAC3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O
InChIInChI=1S/C26H21ClF3N3O4/c1-14-5-4-6-21(37-3)24(14)33(2)25(36)17-11-18(20(27)9-15(17)7-8-23(34)35)19-13-32-22(26(28,29)30)10-16(19)12-31/h4-6,9-11,13H,7-8H2,1-3H3,(H,34,35)
InChIKeyVWOBAUVSAXDPQP-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.90
Rot. Bonds7

About 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid

3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid (PubChem CID 68602646) has the molecular formula C26H21ClF3N3O4 and a molecular weight of 531.92 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid
PubChem CID68602646
Molecular FormulaC26H21ClF3N3O4
Molecular Weight531.92 g/mol
Exact Mass531.12
IUPAC Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O
InChIInChI=1S/C26H21ClF3N3O4/c1-14-5-4-6-21(37-3)24(14)33(2)25(36)17-11-18(20(27)9-15(17)7-8-23(34)35)19-13-32-22(26(28,29)30)10-16(19)12-31/h4-6,9-11,13H,7-8H2,1-3H3,(H,34,35)
InChIKeyVWOBAUVSAXDPQP-UHFFFAOYSA-N
XLogP5.90
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid (CID 68602646) is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid is COc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O.
What is the InChIKey of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is VWOBAUVSAXDPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4/c1-14-5-4-6-21(37-3)24(14)33(2)25(36)17-11-18(20(27)9-15(17)7-8-23(34)35)19-13-32-22(26(28,29)30)10-16(19)12-31/h4-6,9-11,13H,7-8H2,1-3H3,(H,34,35).
What are the key properties of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid?
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 531.92 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 68602646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).