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

C27H23ClF3N3O5 — CID 24983553

IUPAC4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C27H23ClF3N3O5/c1-15-6-4-7-21(38-3)25(15)34(2)26(37)18-11-17(20(28)12-22(18)39-9-5-8-24(35)36)19-14-33-23(27(29,30)31)10-16(19)13-32/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,35,36)
InChIKeyKVAHRXHKNJNBKW-UHFFFAOYSA-N
MW561.94 g/mol
LogP6.13
Rot. Bonds9

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

4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid (PubChem CID 24983553) has the molecular formula C27H23ClF3N3O5 and a molecular weight of 561.94 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
PubChem CID24983553
Molecular FormulaC27H23ClF3N3O5
Molecular Weight561.94 g/mol
Exact Mass561.13
IUPAC Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C27H23ClF3N3O5/c1-15-6-4-7-21(38-3)25(15)34(2)26(37)18-11-17(20(28)12-22(18)39-9-5-8-24(35)36)19-14-33-23(27(29,30)31)10-16(19)13-32/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,35,36)
InChIKeyKVAHRXHKNJNBKW-UHFFFAOYSA-N
XLogP6.13
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 56.13
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-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid (CID 24983553) is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid is COc1cccc(C)c1N(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-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The InChIKey is KVAHRXHKNJNBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O5/c1-15-6-4-7-21(38-3)25(15)34(2)26(37)18-11-17(20(28)12-22(18)39-9-5-8-24(35)36)19-14-33-23(27(29,30)31)10-16(19)13-32/h4,6-7,10-12,14H,5,8-9H2,1-3H3,(H,35,36).
What are the key properties of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid has a molecular weight of 561.94 g/mol, XLogP of 6.13, 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-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 24983553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).