4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid

C26H21ClF3N3O5 — CID 25158989

IUPAC4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C26H21ClF3N3O5/c1-33(20-6-3-4-7-21(20)37-2)25(36)17-11-16(19(27)12-22(17)38-9-5-8-24(34)35)18-14-32-23(26(28,29)30)10-15(18)13-31/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,34,35)
InChIKeyYJASVFAACOMMDE-UHFFFAOYSA-N
MW547.92 g/mol
LogP5.82
Rot. Bonds9

About 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid

4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid (PubChem CID 25158989) has the molecular formula C26H21ClF3N3O5 and a molecular weight of 547.92 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
PubChem CID25158989
Molecular FormulaC26H21ClF3N3O5
Molecular Weight547.92 g/mol
Exact Mass547.11
IUPAC Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C26H21ClF3N3O5/c1-33(20-6-3-4-7-21(20)37-2)25(36)17-11-16(19(27)12-22(17)38-9-5-8-24(34)35)18-14-32-23(26(28,29)30)10-15(18)13-31/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,34,35)
InChIKeyYJASVFAACOMMDE-UHFFFAOYSA-N
XLogP5.82
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid (CID 25158989) is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The InChIKey is YJASVFAACOMMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O5/c1-33(20-6-3-4-7-21(20)37-2)25(36)17-11-16(19(27)12-22(17)38-9-5-8-24(34)35)18-14-32-23(26(28,29)30)10-15(18)13-31/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,34,35).
What are the key properties of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid has a molecular weight of 547.92 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 25158989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).