[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone

C36H35F2N3O — CID 177143249

IUPAC[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
SMILES[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C
InChIInChI=1S/C36H35F2N3O/c1-24-8-4-5-13-34(24)41(23-27-9-6-11-31(37)21-27)26(3)28-16-18-40(19-17-28)36(42)30-14-15-33(25(2)20-30)35(39)29-10-7-12-32(38)22-29/h4-15,20-22,28,39H,3,16-19,23H2,1-2H3/b39-35+
InChIKeyKRYQNBDDNHCWGA-IGIMMJHKSA-N
MW563.69 g/mol
LogP8.07
Rot. Bonds8

About [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone

[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone (PubChem CID 177143249) has the molecular formula C36H35F2N3O and a molecular weight of 563.69 g/mol. Its IUPAC name is [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
PubChem CID177143249
Molecular FormulaC36H35F2N3O
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
SMILES[H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C
InChIInChI=1S/C36H35F2N3O/c1-24-8-4-5-13-34(24)41(23-27-9-6-11-31(37)21-27)26(3)28-16-18-40(19-17-28)36(42)30-14-15-33(25(2)20-30)35(39)29-10-7-12-32(38)22-29/h4-15,20-22,28,39H,3,16-19,23H2,1-2H3/b39-35+
InChIKeyKRYQNBDDNHCWGA-IGIMMJHKSA-N
XLogP8.07
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 177143271
CID 177143271
[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
CID 177142354
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;prop-1-yne
CID 177143315
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]methanone;2-methylprop-2-enylcyclopropane
CID 177142480
[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
N-benzyl-2-[1-(3-fluorobenzoyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide
CID 42852096
[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone
CID 177142622
[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143215
N-[2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 30855292
cyclopropyl-[4-[2-(3-fluorobenzenecarboximidoyl)benzenecarboximidoyl]piperazin-1-yl]methanone
CID 134471425
[4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
CID 177142941

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone (CID 177143249) is [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone is [H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C.
What is the InChIKey of [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
The InChIKey is KRYQNBDDNHCWGA-IGIMMJHKSA-N. The full InChI is InChI=1S/C36H35F2N3O/c1-24-8-4-5-13-34(24)41(23-27-9-6-11-31(37)21-27)26(3)28-16-18-40(19-17-28)36(42)30-14-15-33(25(2)20-30)35(39)29-10-7-12-32(38)22-29/h4-15,20-22,28,39H,3,16-19,23H2,1-2H3/b39-35+.
What are the key properties of [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone has a molecular weight of 563.69 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).