[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone

C15H21F3N4O — CID 95736575

IUPAC[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C([C@@H]1CCCC[C@@H]1C(F)(F)F)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)13-6-2-1-5-12(13)14(23)21-7-3-4-11(8-21)22-10-19-9-20-22/h9-13H,1-8H2/t11-,12+,13-/m0/s1
InChIKeyIBAJLSDKHJZSFL-XQQFMLRXSA-N
MW330.35 g/mol
LogP2.81
Rot. Bonds2

About [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone

[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 95736575) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID95736575
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C([C@@H]1CCCC[C@@H]1C(F)(F)F)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)13-6-2-1-5-12(13)14(23)21-7-3-4-11(8-21)22-10-19-9-20-22/h9-13H,1-8H2/t11-,12+,13-/m0/s1
InChIKeyIBAJLSDKHJZSFL-XQQFMLRXSA-N
XLogP2.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone (CID 95736575) is [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone is O=C([C@@H]1CCCC[C@@H]1C(F)(F)F)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is IBAJLSDKHJZSFL-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)13-6-2-1-5-12(13)14(23)21-7-3-4-11(8-21)22-10-19-9-20-22/h9-13H,1-8H2/t11-,12+,13-/m0/s1.
What are the key properties of [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone?
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 330.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 95736575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).