[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone

C36H37FN4O — CID 177142354

IUPAC[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
SMILES[H]/N=C(/c1ccc(C(=O)N2CCC(C(=C)N(c3ccccc3C)C(C)c3ccccn3)CC2)cc1C)c1ccccc1F
InChIInChI=1S/C36H37FN4O/c1-24-11-5-8-15-34(24)41(27(4)33-14-9-10-20-39-33)26(3)28-18-21-40(22-19-28)36(42)29-16-17-30(25(2)23-29)35(38)31-12-6-7-13-32(31)37/h5-17,20,23,27-28,38H,3,18-19,21-22H2,1-2,4H3/b38-35-
InChIKeyOFYXYZCQEUTEJW-DIGXQUICSA-N
MW560.72 g/mol
LogP7.89
Rot. Bonds8

About [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone

[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone (PubChem CID 177142354) has the molecular formula C36H37FN4O and a molecular weight of 560.72 g/mol. Its IUPAC name is [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
PubChem CID177142354
Molecular FormulaC36H37FN4O
Molecular Weight560.72 g/mol
Exact Mass560.30
IUPAC Name[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
SMILES[H]/N=C(/c1ccc(C(=O)N2CCC(C(=C)N(c3ccccc3C)C(C)c3ccccn3)CC2)cc1C)c1ccccc1F
InChIInChI=1S/C36H37FN4O/c1-24-11-5-8-15-34(24)41(27(4)33-14-9-10-20-39-33)26(3)28-18-21-40(22-19-28)36(42)29-16-17-30(25(2)23-29)35(38)31-12-6-7-13-32(31)37/h5-17,20,23,27-28,38H,3,18-19,21-22H2,1-2,4H3/b38-35-
InChIKeyOFYXYZCQEUTEJW-DIGXQUICSA-N
XLogP7.89
TPSA60.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone 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-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
ethane;[4-[(Z)-1-(3-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethyl]piperidin-1-yl]methanone
CID 177142384
CID 177143271
CID 177143271
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
N-cyclopropyl-1-[4-(dimethylamino)-3-fluorobenzoyl]piperidine-4-carboxamide
CID 51096612
1-benzoyl-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]azetidine-3-sulfonamide
CID 97344428
(3,5-difluoro-4-hydroxyphenyl)-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 86793671
(3,5-difluoro-4-hydroxyphenyl)-[4-[(1R)-1-pyridin-2-ylethyl]piperazin-1-yl]methanone
CID 99701659
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
CID 177143315
2H-benzotriazol-5-yl-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]methanone
CID 99937481
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
CID 177142480

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone (CID 177142354) is [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone is [H]/N=C(/c1ccc(C(=O)N2CCC(C(=C)N(c3ccccc3C)C(C)c3ccccn3)CC2)cc1C)c1ccccc1F.
What is the InChIKey of [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone?
The InChIKey is OFYXYZCQEUTEJW-DIGXQUICSA-N. The full InChI is InChI=1S/C36H37FN4O/c1-24-11-5-8-15-34(24)41(27(4)33-14-9-10-20-39-33)26(3)28-18-21-40(22-19-28)36(42)29-16-17-30(25(2)23-29)35(38)31-12-6-7-13-32(31)37/h5-17,20,23,27-28,38H,3,18-19,21-22H2,1-2,4H3/b38-35-.
What are the key properties of [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone?
[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone has a molecular weight of 560.72 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).