[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone

C34H38F3N3O — CID 177142368

IUPAC[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
SMILESC=C(C1CCN(C(=O)c2ccc(Nc3cccc(F)c3)c(/C(C)=C\CCC)c2)CC1)N(c1ccccc1C)C(F)F
InChIInChI=1S/C34H38F3N3O/c1-5-6-10-23(2)30-21-27(15-16-31(30)38-29-13-9-12-28(35)22-29)33(41)39-19-17-26(18-20-39)25(4)40(34(36)37)32-14-8-7-11-24(32)3/h7-16,21-22,26,34,38H,4-6,17-20H2,1-3H3/b23-10-
InChIKeyCNKSZIAAGVHMEW-RMORIDSASA-N
MW561.69 g/mol
LogP9.18
Rot. Bonds10

About [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone

[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone (PubChem CID 177142368) has the molecular formula C34H38F3N3O and a molecular weight of 561.69 g/mol. Its IUPAC name is [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
PubChem CID177142368
Molecular FormulaC34H38F3N3O
Molecular Weight561.69 g/mol
Exact Mass561.30
IUPAC Name[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
SMILESC=C(C1CCN(C(=O)c2ccc(Nc3cccc(F)c3)c(/C(C)=C\CCC)c2)CC1)N(c1ccccc1C)C(F)F
InChIInChI=1S/C34H38F3N3O/c1-5-6-10-23(2)30-21-27(15-16-31(30)38-29-13-9-12-28(35)22-29)33(41)39-19-17-26(18-20-39)25(4)40(34(36)37)32-14-8-7-11-24(32)3/h7-16,21-22,26,34,38H,4-6,17-20H2,1-3H3/b23-10-
InChIKeyCNKSZIAAGVHMEW-RMORIDSASA-N
XLogP9.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143215
CID 177143271
CID 177143271
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
CID 177143251
N-(3-fluorophenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113008221
N-(3-fluorophenyl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 802933
1-benzoyl-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 110298375
1-(3-fluorobenzoyl)-N-phenylpiperidine-4-carboxamide
CID 17223576
1-(3-fluorobenzoyl)-N-pentan-3-ylpiperidine-4-carboxamide
CID 17223719
[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
CID 177142354
N-[(1R)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 93199975
N-[1-(3-fluorobenzoyl)piperidin-4-yl]pentanamide
CID 110820382

Frequently Asked Questions

What is the IUPAC name of [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone?
The IUPAC name of [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone (CID 177142368) is [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone.
What is the SMILES notation for [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone?
The canonical SMILES for [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone is C=C(C1CCN(C(=O)c2ccc(Nc3cccc(F)c3)c(/C(C)=C\CCC)c2)CC1)N(c1ccccc1C)C(F)F.
What is the InChIKey of [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone?
The InChIKey is CNKSZIAAGVHMEW-RMORIDSASA-N. The full InChI is InChI=1S/C34H38F3N3O/c1-5-6-10-23(2)30-21-27(15-16-31(30)38-29-13-9-12-28(35)22-29)33(41)39-19-17-26(18-20-39)25(4)40(34(36)37)32-14-8-7-11-24(32)3/h7-16,21-22,26,34,38H,4-6,17-20H2,1-3H3/b23-10-.
What are the key properties of [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone?
[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone has a molecular weight of 561.69 g/mol, XLogP of 9.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone is sourced from PubChem (CID 177142368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).