(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide

C27H32F2N2O — CID 69172457

IUPAC(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
SMILESCc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H32F2N2O/c1-19-2-6-22(7-3-19)23-10-12-31(13-11-23)18-21-4-8-26(16-21)30-27(32)9-5-20-14-24(28)17-25(29)15-20/h2-3,5-7,9,14-15,17,21,23,26H,4,8,10-13,16,18H2,1H3,(H,30,32)/b9-5+
InChIKeyHVZBZQOFJLEOLN-WEVVVXLNSA-N
MW438.56 g/mol
LogP5.45
Rot. Bonds6

About (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide

(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide (PubChem CID 69172457) has the molecular formula C27H32F2N2O and a molecular weight of 438.56 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
PubChem CID69172457
Molecular FormulaC27H32F2N2O
Molecular Weight438.56 g/mol
Exact Mass438.25
IUPAC Name(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide
SMILESCc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1
InChIInChI=1S/C27H32F2N2O/c1-19-2-6-22(7-3-19)23-10-12-31(13-11-23)18-21-4-8-26(16-21)30-27(32)9-5-20-14-24(28)17-25(29)15-20/h2-3,5-7,9,14-15,17,21,23,26H,4,8,10-13,16,18H2,1H3,(H,30,32)/b9-5+
InChIKeyHVZBZQOFJLEOLN-WEVVVXLNSA-N
XLogP5.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide
CID 122181329
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
N-[Bis-(4-fluoro-phenyl)-methyl]-2-(8-methyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-acetamide
CID 44351296
(E)-3-(3,5-difluorophenyl)-N-(3-((4-(3,4-difluorophenyl)piperidin-1-yl)methyl)cyclopentyl)acrylamide
CID 44444114
3-(4-isopropylphenyl)-N-(3-phenylpropyl)acrylamide
CID 1744975
N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6622193
(E)-N-[4-[4-(2,6-dimethylphenyl)piperidin-1-yl]cyclohexyl]-3-phenylprop-2-enamide
CID 44524823
(E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525803
(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525812
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525815
(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525816
(E)-3-(3,4-dimethylphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
CID 44525820

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide (CID 69172457) is (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide is Cc1ccc(C2CCN(CC3CCC(NC(=O)/C=C/c4cc(F)cc(F)c4)C3)CC2)cc1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
The InChIKey is HVZBZQOFJLEOLN-WEVVVXLNSA-N. The full InChI is InChI=1S/C27H32F2N2O/c1-19-2-6-22(7-3-19)23-10-12-31(13-11-23)18-21-4-8-26(16-21)30-27(32)9-5-20-14-24(28)17-25(29)15-20/h2-3,5-7,9,14-15,17,21,23,26H,4,8,10-13,16,18H2,1H3,(H,30,32)/b9-5+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide?
(E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide has a molecular weight of 438.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-N-[3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 69172457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).