N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C12H16F3N3O — CID 78962401

IUPACN-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ncc[nH]1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11(19)18-7-10-16-4-5-17-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H,18,19)
InChIKeyOBQUEKOPYMBOGO-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.39
Rot. Bonds3

About N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 78962401) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID78962401
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCc1ncc[nH]1)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11(19)18-7-10-16-4-5-17-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H,18,19)
InChIKeyOBQUEKOPYMBOGO-UHFFFAOYSA-N
XLogP2.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 78962401) is N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCc1ncc[nH]1)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is OBQUEKOPYMBOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)9-3-1-2-8(6-9)11(19)18-7-10-16-4-5-17-10/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H,18,19).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 275.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78962401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).