N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide

C34H35F7N2O — CID 22293475

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)
InChIKeyNCIJYXAVSLQJTO-UHFFFAOYSA-N
MW620.65 g/mol
LogP8.80
Rot. Bonds6

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 22293475) has the molecular formula C34H35F7N2O and a molecular weight of 620.65 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
PubChem CID22293475
Molecular FormulaC34H35F7N2O
Molecular Weight620.65 g/mol
Exact Mass620.26
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)
InChIKeyNCIJYXAVSLQJTO-UHFFFAOYSA-N
XLogP8.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide (CID 22293475) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide is CC(NC(=O)C1(c2ccccc2)CCC(N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is NCIJYXAVSLQJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 620.65 g/mol, XLogP of 8.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 22293475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).