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

C27H21ClF3N3O6 — CID 25159259

IUPAC4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C27H21ClF3N3O6/c1-34(21-7-4-3-6-16(21)26(38)39-2)25(37)18-11-17(20(28)12-22(18)40-9-5-8-24(35)36)19-14-33-23(27(29,30)31)10-15(19)13-32/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,35,36)
InChIKeyAWBZTJNCVSJIFK-UHFFFAOYSA-N
MW575.93 g/mol
LogP5.60
Rot. Bonds9

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

4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid (PubChem CID 25159259) has the molecular formula C27H21ClF3N3O6 and a molecular weight of 575.93 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
PubChem CID25159259
Molecular FormulaC27H21ClF3N3O6
Molecular Weight575.93 g/mol
Exact Mass575.11
IUPAC Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)O
InChIInChI=1S/C27H21ClF3N3O6/c1-34(21-7-4-3-6-16(21)26(38)39-2)25(37)18-11-17(20(28)12-22(18)40-9-5-8-24(35)36)19-14-33-23(27(29,30)31)10-15(19)13-32/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,35,36)
InChIKeyAWBZTJNCVSJIFK-UHFFFAOYSA-N
XLogP5.60
TPSA129.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.93
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid (CID 25159259) is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid is COC(=O)c1ccccc1N(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-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
The InChIKey is AWBZTJNCVSJIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O6/c1-34(21-7-4-3-6-16(21)26(38)39-2)25(37)18-11-17(20(28)12-22(18)40-9-5-8-24(35)36)19-14-33-23(27(29,30)31)10-15(19)13-32/h3-4,6-7,10-12,14H,5,8-9H2,1-2H3,(H,35,36).
What are the key properties of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid?
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid has a molecular weight of 575.93 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 25159259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).