1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one

C36H35ClN2O4 — CID 71246333

IUPAC1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CCC3CCCCC3)c(C(O)C(=O)c3ccccc3)c2)nc1
InChIInChI=1S/C36H35ClN2O4/c1-39(28-16-14-27(37)15-17-28)29-18-20-32(38-23-29)34(41)26-13-19-30(33(40)21-12-24-8-4-2-5-9-24)31(22-26)36(43)35(42)25-10-6-3-7-11-25/h3,6-7,10-11,13-20,22-24,36,43H,2,4-5,8-9,12,21H2,1H3
InChIKeyQXLFCSCRMQDFGO-UHFFFAOYSA-N
MW595.14 g/mol
LogP8.19
Rot. Bonds11

About 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one

1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one (PubChem CID 71246333) has the molecular formula C36H35ClN2O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one
PubChem CID71246333
Molecular FormulaC36H35ClN2O4
Molecular Weight595.14 g/mol
Exact Mass594.23
IUPAC Name1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CCC3CCCCC3)c(C(O)C(=O)c3ccccc3)c2)nc1
InChIInChI=1S/C36H35ClN2O4/c1-39(28-16-14-27(37)15-17-28)29-18-20-32(38-23-29)34(41)26-13-19-30(33(40)21-12-24-8-4-2-5-9-24)31(22-26)36(43)35(42)25-10-6-3-7-11-25/h3,6-7,10-11,13-20,22-24,36,43H,2,4-5,8-9,12,21H2,1H3
InChIKeyQXLFCSCRMQDFGO-UHFFFAOYSA-N
XLogP8.19
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one (CID 71246333) is 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)CCC3CCCCC3)c(C(O)C(=O)c3ccccc3)c2)nc1.
What is the InChIKey of 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one?
The InChIKey is QXLFCSCRMQDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O4/c1-39(28-16-14-27(37)15-17-28)29-18-20-32(38-23-29)34(41)26-13-19-30(33(40)21-12-24-8-4-2-5-9-24)31(22-26)36(43)35(42)25-10-6-3-7-11-25/h3,6-7,10-11,13-20,22-24,36,43H,2,4-5,8-9,12,21H2,1H3.
What are the key properties of 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one?
1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one has a molecular weight of 595.14 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 71246333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).