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

C29H31ClFN3O3 — CID 67015573

IUPAC4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccccc3Cl)cc2F)CC1
InChIInChI=1S/C29H31ClFN3O3/c1-32-14-12-21(13-15-32)34(3)29(37)23-10-8-19(16-26(23)31)24(22-6-4-5-7-25(22)30)17-27(35)20-9-11-28(36)33(2)18-20/h4-11,16,18,21,24H,12-15,17H2,1-3H3
InChIKeyZANCSECTTXULQH-UHFFFAOYSA-N
MW524.04 g/mol
LogP4.75
Rot. Bonds7

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

4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 67015573) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID67015573
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccccc3Cl)cc2F)CC1
InChIInChI=1S/C29H31ClFN3O3/c1-32-14-12-21(13-15-32)34(3)29(37)23-10-8-19(16-26(23)31)24(22-6-4-5-7-25(22)30)17-27(35)20-9-11-28(36)33(2)18-20/h4-11,16,18,21,24H,12-15,17H2,1-3H3
InChIKeyZANCSECTTXULQH-UHFFFAOYSA-N
XLogP4.75
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 67015573) is 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccccc3Cl)cc2F)CC1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZANCSECTTXULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-32-14-12-21(13-15-32)34(3)29(37)23-10-8-19(16-26(23)31)24(22-6-4-5-7-25(22)30)17-27(35)20-9-11-28(36)33(2)18-20/h4-11,16,18,21,24H,12-15,17H2,1-3H3.
What are the key properties of 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 524.04 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 67015573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).