4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C29H32ClFN4O3 — CID 76671340

IUPAC4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(C(CC(=NO)c3ccc(=O)n(C)c3)c3ccccc3Cl)cc2F)CC1
InChIInChI=1S/C29H32ClFN4O3/c1-33-14-12-21(13-15-33)35(3)29(37)23-10-8-19(16-26(23)31)24(22-6-4-5-7-25(22)30)17-27(32-38)20-9-11-28(36)34(2)18-20/h4-11,16,18,21,24,38H,12-15,17H2,1-3H3
InChIKeyPNSYVBHPLKLNKR-UHFFFAOYSA-N
MW539.05 g/mol
LogP4.74
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 76671340) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID76671340
Molecular FormulaC29H32ClFN4O3
Molecular Weight539.05 g/mol
Exact Mass538.21
IUPAC Name4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(C(CC(=NO)c3ccc(=O)n(C)c3)c3ccccc3Cl)cc2F)CC1
InChIInChI=1S/C29H32ClFN4O3/c1-33-14-12-21(13-15-33)35(3)29(37)23-10-8-19(16-26(23)31)24(22-6-4-5-7-25(22)30)17-27(32-38)20-9-11-28(36)34(2)18-20/h4-11,16,18,21,24,38H,12-15,17H2,1-3H3
InChIKeyPNSYVBHPLKLNKR-UHFFFAOYSA-N
XLogP4.74
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 76671340) is 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(C(CC(=NO)c3ccc(=O)n(C)c3)c3ccccc3Cl)cc2F)CC1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PNSYVBHPLKLNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-33-14-12-21(13-15-33)35(3)29(37)23-10-8-19(16-26(23)31)24(22-6-4-5-7-25(22)30)17-27(32-38)20-9-11-28(36)34(2)18-20/h4-11,16,18,21,24,38H,12-15,17H2,1-3H3.
What are the key properties of 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 539.05 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 76671340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).