4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid

C29H24ClF3N2O5 — CID 160626603

IUPAC4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
SMILESCOc1cn(C(CC2(C(F)(F)F)CCC2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C29H24ClF3N2O5/c1-40-25-16-35(26(37)13-22(25)21-12-20(30)8-7-19(21)15-34)23(14-28(9-2-10-28)29(31,32)33)24(36)11-17-3-5-18(6-4-17)27(38)39/h3-8,12-13,16,23H,2,9-11,14H2,1H3,(H,38,39)
InChIKeyRHJNUJSGHKSJEO-UHFFFAOYSA-N
MW572.97 g/mol
LogP6.22
Rot. Bonds9

About 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid (PubChem CID 160626603) has the molecular formula C29H24ClF3N2O5 and a molecular weight of 572.97 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
PubChem CID160626603
Molecular FormulaC29H24ClF3N2O5
Molecular Weight572.97 g/mol
Exact Mass572.13
IUPAC Name4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
SMILESCOc1cn(C(CC2(C(F)(F)F)CCC2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C29H24ClF3N2O5/c1-40-25-16-35(26(37)13-22(25)21-12-20(30)8-7-19(21)15-34)23(14-28(9-2-10-28)29(31,32)33)24(36)11-17-3-5-18(6-4-17)27(38)39/h3-8,12-13,16,23H,2,9-11,14H2,1H3,(H,38,39)
InChIKeyRHJNUJSGHKSJEO-UHFFFAOYSA-N
XLogP6.22
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid?
The IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid (CID 160626603) is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid is COc1cn(C(CC2(C(F)(F)F)CCC2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid?
The InChIKey is RHJNUJSGHKSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N2O5/c1-40-25-16-35(26(37)13-22(25)21-12-20(30)8-7-19(21)15-34)23(14-28(9-2-10-28)29(31,32)33)24(36)11-17-3-5-18(6-4-17)27(38)39/h3-8,12-13,16,23H,2,9-11,14H2,1H3,(H,38,39).
What are the key properties of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid?
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid has a molecular weight of 572.97 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid is sourced from PubChem (CID 160626603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).