4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide

C28H29ClFN3O3 — CID 90339571

IUPAC4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3CCCCC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O
InChIInChI=1S/C28H29ClFN3O3/c1-33-17-19(12-14-27(33)34)26(32-36)16-23(21-9-5-6-10-24(21)29)18-11-13-22(25(30)15-18)28(35)31-20-7-3-2-4-8-20/h5-6,9-15,17,20,23,36H,2-4,7-8,16H2,1H3,(H,31,35)/b32-26+
InChIKeyGVHMCCMGXAHFTN-HMZBKAONSA-N
MW510.01 g/mol
LogP5.64
Rot. Bonds7

About 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide

4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide (PubChem CID 90339571) has the molecular formula C28H29ClFN3O3 and a molecular weight of 510.01 g/mol. Its IUPAC name is 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
PubChem CID90339571
Molecular FormulaC28H29ClFN3O3
Molecular Weight510.01 g/mol
Exact Mass509.19
IUPAC Name4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC3CCCCC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O
InChIInChI=1S/C28H29ClFN3O3/c1-33-17-19(12-14-27(33)34)26(32-36)16-23(21-9-5-6-10-24(21)29)18-11-13-22(25(30)15-18)28(35)31-20-7-3-2-4-8-20/h5-6,9-15,17,20,23,36H,2-4,7-8,16H2,1H3,(H,31,35)/b32-26+
InChIKeyGVHMCCMGXAHFTN-HMZBKAONSA-N
XLogP5.64
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 173006315
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
4-[4-[(1S)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039089
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149
5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043258
5-[C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671418
5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661135
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
5-[(Z)-C-[2-(4-bromo-2-fluorophenyl)-2-cyclopentylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661032
5-[(E)-C-[2-(4-bromophenyl)-2-cyclohexylethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 58043399
4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid
CID 172937342
5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661134

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide?
The IUPAC name of 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide (CID 90339571) is 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide.
What is the SMILES notation for 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide?
The canonical SMILES for 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide is Cn1cc(/C(CC(c2ccc(C(=O)NC3CCCCC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O.
What is the InChIKey of 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide?
The InChIKey is GVHMCCMGXAHFTN-HMZBKAONSA-N. The full InChI is InChI=1S/C28H29ClFN3O3/c1-33-17-19(12-14-27(33)34)26(32-36)16-23(21-9-5-6-10-24(21)29)18-11-13-22(25(30)15-18)28(35)31-20-7-3-2-4-8-20/h5-6,9-15,17,20,23,36H,2-4,7-8,16H2,1H3,(H,31,35)/b32-26+.
What are the key properties of 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide?
4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide has a molecular weight of 510.01 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide is sourced from PubChem (CID 90339571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).