(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide

C28H32F4N2O2 — CID 44525784

IUPAC(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCOc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cc(C(F)(F)F)ccc3F)CC2)CC1
InChIInChI=1S/C28H32F4N2O2/c1-36-26-5-3-2-4-24(26)19-14-16-34(17-15-19)23-10-8-22(9-11-23)33-27(35)13-6-20-18-21(28(30,31)32)7-12-25(20)29/h2-7,12-13,18-19,22-23H,8-11,14-17H2,1H3,(H,33,35)/b13-6+
InChIKeyVKQDNTPKFYDCPW-AWNIVKPZSA-N
MW504.57 g/mol
LogP6.17
Rot. Bonds6

About (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide

(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 44525784) has the molecular formula C28H32F4N2O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID44525784
Molecular FormulaC28H32F4N2O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide
SMILESCOc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cc(C(F)(F)F)ccc3F)CC2)CC1
InChIInChI=1S/C28H32F4N2O2/c1-36-26-5-3-2-4-24(26)19-14-16-34(17-15-19)23-10-8-22(9-11-23)33-27(35)13-6-20-18-21(28(30,31)32)7-12-25(20)29/h2-7,12-13,18-19,22-23H,8-11,14-17H2,1H3,(H,33,35)/b13-6+
InChIKeyVKQDNTPKFYDCPW-AWNIVKPZSA-N
XLogP6.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.17
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)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide (CID 44525784) is (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is COc1ccccc1C1CCN(C2CCC(NC(=O)/C=C/c3cc(C(F)(F)F)ccc3F)CC2)CC1.
What is the InChIKey of (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is VKQDNTPKFYDCPW-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H32F4N2O2/c1-36-26-5-3-2-4-24(26)19-14-16-34(17-15-19)23-10-8-22(9-11-23)33-27(35)13-6-20-18-21(28(30,31)32)7-12-25(20)29/h2-7,12-13,18-19,22-23H,8-11,14-17H2,1H3,(H,33,35)/b13-6+.
What are the key properties of (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide?
(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 504.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44525784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).