[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone

C33H40F3N3O — CID 177143215

IUPAC[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone
SMILESC=C(c1cccc(F)c1)N1CCC(C(=O)N2CCC(C(=C)N(c3ccccc3C)C(F)F)CC2)C/C1=C/CCC
InChIInChI=1S/C33H40F3N3O/c1-5-6-13-30-22-28(17-20-38(30)24(3)27-11-9-12-29(34)21-27)32(40)37-18-15-26(16-19-37)25(4)39(33(35)36)31-14-8-7-10-23(31)2/h7-14,21,26,28,33H,3-6,15-20,22H2,1-2H3/b30-13-
InChIKeyHDCBMABLXFMUPA-YNFMAFFXSA-N
MW551.70 g/mol
LogP7.98
Rot. Bonds9

About [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone

[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone (PubChem CID 177143215) has the molecular formula C33H40F3N3O and a molecular weight of 551.70 g/mol. Its IUPAC name is [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone
PubChem CID177143215
Molecular FormulaC33H40F3N3O
Molecular Weight551.70 g/mol
Exact Mass551.31
IUPAC Name[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone
SMILESC=C(c1cccc(F)c1)N1CCC(C(=O)N2CCC(C(=C)N(c3ccccc3C)C(F)F)CC2)C/C1=C/CCC
InChIInChI=1S/C33H40F3N3O/c1-5-6-13-30-22-28(17-20-38(30)24(3)27-11-9-12-29(34)21-27)32(40)37-18-15-26(16-19-37)25(4)39(33(35)36)31-14-8-7-10-23(31)2/h7-14,21,26,28,33H,3-6,15-20,22H2,1-2H3/b30-13-
InChIKeyHDCBMABLXFMUPA-YNFMAFFXSA-N
XLogP7.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
CID 177143271
CID 177143271
1-(3-fluorobenzoyl)-N-pentan-3-ylpiperidine-4-carboxamide
CID 17223719
3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
N-[1-(3-fluorobenzoyl)piperidin-4-yl]pentanamide
CID 110820382
N-[2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 30855292
1-(3-fluorobenzoyl)-N-(2,4,4-trimethylpentan-2-yl)piperidine-4-carboxamide
CID 17223785
[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
CID 177142354
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
N-[1-(3-fluorobenzoyl)piperidin-4-yl]propanamide
CID 110820378

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
The IUPAC name of [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone (CID 177143215) is [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone is C=C(c1cccc(F)c1)N1CCC(C(=O)N2CCC(C(=C)N(c3ccccc3C)C(F)F)CC2)C/C1=C/CCC.
What is the InChIKey of [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
The InChIKey is HDCBMABLXFMUPA-YNFMAFFXSA-N. The full InChI is InChI=1S/C33H40F3N3O/c1-5-6-13-30-22-28(17-20-38(30)24(3)27-11-9-12-29(34)21-27)32(40)37-18-15-26(16-19-37)25(4)39(33(35)36)31-14-8-7-10-23(31)2/h7-14,21,26,28,33H,3-6,15-20,22H2,1-2H3/b30-13-.
What are the key properties of [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone?
[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone has a molecular weight of 551.70 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).