(E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C28H33F3N2O2 — CID 44525818

IUPAC(E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C28H33F3N2O2/c1-20-4-2-3-5-26(20)22-16-18-33(19-17-22)24-11-9-23(10-12-24)32-27(34)15-8-21-6-13-25(14-7-21)35-28(29,30)31/h2-8,13-15,22-24H,9-12,16-19H2,1H3,(H,32,34)/b15-8+
InChIKeySDERLAGQJWJJLE-OVCLIPMQSA-N
MW486.58 g/mol
LogP6.21
Rot. Bonds6

About (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 44525818) has the molecular formula C28H33F3N2O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID44525818
Molecular FormulaC28H33F3N2O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name(E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C28H33F3N2O2/c1-20-4-2-3-5-26(20)22-16-18-33(19-17-22)24-11-9-23(10-12-24)32-27(34)15-8-21-6-13-25(14-7-21)35-28(29,30)31/h2-8,13-15,22-24H,9-12,16-19H2,1H3,(H,32,34)/b15-8+
InChIKeySDERLAGQJWJJLE-OVCLIPMQSA-N
XLogP6.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 44525818) is (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is SDERLAGQJWJJLE-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H33F3N2O2/c1-20-4-2-3-5-26(20)22-16-18-33(19-17-22)24-11-9-23(10-12-24)32-27(34)15-8-21-6-13-25(14-7-21)35-28(29,30)31/h2-8,13-15,22-24H,9-12,16-19H2,1H3,(H,32,34)/b15-8+.
What are the key properties of (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 44525818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).