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

C26H21ClF3N3O5 — CID 25158988

IUPAC3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCC(=O)O
InChIInChI=1S/C26H21ClF3N3O5/c1-14-5-4-6-20(37-3)24(14)33(2)25(36)17-10-16(19(27)11-21(17)38-8-7-23(34)35)18-13-32-22(26(28,29)30)9-15(18)12-31/h4-6,9-11,13H,7-8H2,1-3H3,(H,34,35)
InChIKeyLNWSQRJDPUOMLS-UHFFFAOYSA-N
MW547.92 g/mol
LogP5.74
Rot. Bonds8

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

3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid (PubChem CID 25158988) has the molecular formula C26H21ClF3N3O5 and a molecular weight of 547.92 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid
PubChem CID25158988
Molecular FormulaC26H21ClF3N3O5
Molecular Weight547.92 g/mol
Exact Mass547.11
IUPAC Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCC(=O)O
InChIInChI=1S/C26H21ClF3N3O5/c1-14-5-4-6-20(37-3)24(14)33(2)25(36)17-10-16(19(27)11-21(17)38-8-7-23(34)35)18-13-32-22(26(28,29)30)9-15(18)12-31/h4-6,9-11,13H,7-8H2,1-3H3,(H,34,35)
InChIKeyLNWSQRJDPUOMLS-UHFFFAOYSA-N
XLogP5.74
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]phenoxy]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid (CID 25158988) is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid is COc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCC(=O)O.
What is the InChIKey of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid?
The InChIKey is LNWSQRJDPUOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O5/c1-14-5-4-6-20(37-3)24(14)33(2)25(36)17-10-16(19(27)11-21(17)38-8-7-23(34)35)18-13-32-22(26(28,29)30)9-15(18)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]phenoxy]propanoic acid?
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid has a molecular weight of 547.92 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenoxy]propanoic acid is sourced from PubChem (CID 25158988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).