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

C28H33F3N2O2 — CID 44525861

IUPAC(E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C28H33F3N2O2/c1-35-26-8-3-2-7-25(26)21-15-17-33(18-16-21)24-12-10-23(11-13-24)32-27(34)14-9-20-5-4-6-22(19-20)28(29,30)31/h2-9,14,19,21,23-24H,10-13,15-18H2,1H3,(H,32,34)/b14-9+
InChIKeyQDOFQXDSZXUESN-NTEUORMPSA-N
MW486.58 g/mol
LogP6.03
Rot. Bonds6

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

(E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 44525861) has the molecular formula C28H33F3N2O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID44525861
Molecular FormulaC28H33F3N2O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name(E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C28H33F3N2O2/c1-35-26-8-3-2-7-25(26)21-15-17-33(18-16-21)24-12-10-23(11-13-24)32-27(34)14-9-20-5-4-6-22(19-20)28(29,30)31/h2-9,14,19,21,23-24H,10-13,15-18H2,1H3,(H,32,34)/b14-9+
InChIKeyQDOFQXDSZXUESN-NTEUORMPSA-N
XLogP6.03
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 ≤ 56.03
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-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 44525861) is (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QDOFQXDSZXUESN-NTEUORMPSA-N. The full InChI is InChI=1S/C28H33F3N2O2/c1-35-26-8-3-2-7-25(26)21-15-17-33(18-16-21)24-12-10-23(11-13-24)32-27(34)14-9-20-5-4-6-22(19-20)28(29,30)31/h2-9,14,19,21,23-24H,10-13,15-18H2,1H3,(H,32,34)/b14-9+.
What are the key properties of (E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 6.03, 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-methoxyphenyl)piperidin-1-yl]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 44525861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).