[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

C21H25F3N4O — CID 166184288

IUPAC[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)17-8-4-7-16(13-17)20(29)28-11-9-15(10-12-28)19-25-18(26-27-19)14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2,(H,25,26,27)
InChIKeyGFMUTLCYEWWCCN-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.55
Rot. Bonds3

About [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 166184288) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID166184288
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)17-8-4-7-16(13-17)20(29)28-11-9-15(10-12-28)19-25-18(26-27-19)14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2,(H,25,26,27)
InChIKeyGFMUTLCYEWWCCN-UHFFFAOYSA-N
XLogP4.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (CID 166184288) is [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCC(C(F)(F)F)C1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is GFMUTLCYEWWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c22-21(23,24)17-8-4-7-16(13-17)20(29)28-11-9-15(10-12-28)19-25-18(26-27-19)14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2,(H,25,26,27).
What are the key properties of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 406.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 166184288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).