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

C27H32F2N2O — CID 44525816

IUPAC(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C27H32F2N2O/c1-19-4-2-3-5-26(19)21-12-14-31(15-13-21)25-9-7-24(8-10-25)30-27(32)11-6-20-16-22(28)18-23(29)17-20/h2-6,11,16-18,21,24-25H,7-10,12-15H2,1H3,(H,30,32)/b11-6+
InChIKeyZHNOOIPSKDWRRZ-IZZDOVSWSA-N
MW438.56 g/mol
LogP5.59
Rot. Bonds5

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

(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 44525816) has the molecular formula C27H32F2N2O and a molecular weight of 438.56 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID44525816
Molecular FormulaC27H32F2N2O
Molecular Weight438.56 g/mol
Exact Mass438.25
IUPAC Name(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C27H32F2N2O/c1-19-4-2-3-5-26(19)21-12-14-31(15-13-21)25-9-7-24(8-10-25)30-27(32)11-6-20-16-22(28)18-23(29)17-20/h2-6,11,16-18,21,24-25H,7-10,12-15H2,1H3,(H,30,32)/b11-6+
InChIKeyZHNOOIPSKDWRRZ-IZZDOVSWSA-N
XLogP5.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (CID 44525816) is (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is ZHNOOIPSKDWRRZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H32F2N2O/c1-19-4-2-3-5-26(19)21-12-14-31(15-13-21)25-9-7-24(8-10-25)30-27(32)11-6-20-16-22(28)18-23(29)17-20/h2-6,11,16-18,21,24-25H,7-10,12-15H2,1H3,(H,30,32)/b11-6+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
(E)-3-(3,5-difluorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 438.56 g/mol, XLogP of 5.59, 5 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-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).