N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide

C32H31FN2O — CID 10457794

IUPACN-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide
SMILESCc1cc(C)cc(/C(F)=C2\CC[C@H](NC(=O)c3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27-/t24-,26-/m0/s1
InChIKeyWSCXFZWPQPJUAS-TUNOPXFSSA-N
MW478.61 g/mol
LogP7.37
Rot. Bonds5

About N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide

N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide (PubChem CID 10457794) has the molecular formula C32H31FN2O and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide
PubChem CID10457794
Molecular FormulaC32H31FN2O
Molecular Weight478.61 g/mol
Exact Mass478.24
IUPAC NameN-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide
SMILESCc1cc(C)cc(/C(F)=C2\CC[C@H](NC(=O)c3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27-/t24-,26-/m0/s1
InChIKeyWSCXFZWPQPJUAS-TUNOPXFSSA-N
XLogP7.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide (CID 10457794) is N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide is Cc1cc(C)cc(/C(F)=C2\CC[C@H](NC(=O)c3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide?
The InChIKey is WSCXFZWPQPJUAS-TUNOPXFSSA-N. The full InChI is InChI=1S/C32H31FN2O/c1-21-16-22(2)18-25(17-21)31(33)27-13-12-26(20-24(27)19-23-8-4-3-5-9-23)35-32(36)29-14-15-34-30-11-7-6-10-28(29)30/h3-11,14-18,24,26H,12-13,19-20H2,1-2H3,(H,35,36)/b31-27-/t24-,26-/m0/s1.
What are the key properties of N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide?
N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide is sourced from PubChem (CID 10457794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).