N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide

C25H28FN3O — CID 69415340

IUPACN-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCC(c1ncc[nH]1)N(Cc1ccccc1)C(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C25H28FN3O/c1-19(23-27-16-17-28-23)29(18-20-8-4-2-5-9-20)24(30)25(14-6-3-7-15-25)21-10-12-22(26)13-11-21/h2,4-5,8-13,16-17,19H,3,6-7,14-15,18H2,1H3,(H,27,28)
InChIKeyXNKRRRPITFBLIY-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.54
Rot. Bonds6

About N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide

N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 69415340) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID69415340
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC NameN-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCC(c1ncc[nH]1)N(Cc1ccccc1)C(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C25H28FN3O/c1-19(23-27-16-17-28-23)29(18-20-8-4-2-5-9-20)24(30)25(14-6-3-7-15-25)21-10-12-22(26)13-11-21/h2,4-5,8-13,16-17,19H,3,6-7,14-15,18H2,1H3,(H,27,28)
InChIKeyXNKRRRPITFBLIY-UHFFFAOYSA-N
XLogP5.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide (CID 69415340) is N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide is CC(c1ncc[nH]1)N(Cc1ccccc1)C(=O)C1(c2ccc(F)cc2)CCCCC1.
What is the InChIKey of N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is XNKRRRPITFBLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-19(23-27-16-17-28-23)29(18-20-8-4-2-5-9-20)24(30)25(14-6-3-7-15-25)21-10-12-22(26)13-11-21/h2,4-5,8-13,16-17,19H,3,6-7,14-15,18H2,1H3,(H,27,28).
What are the key properties of N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide?
N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-fluorophenyl)-N-[1-(1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69415340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).