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

C21H27FN4O — CID 126810198

IUPAC[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(c2ncn[nH]2)C1)C1(Cc2cccc(F)c2)CCCCC1
InChIInChI=1S/C21H27FN4O/c22-18-8-4-6-16(12-18)13-21(9-2-1-3-10-21)20(27)26-11-5-7-17(14-26)19-23-15-24-25-19/h4,6,8,12,15,17H,1-3,5,7,9-11,13-14H2,(H,23,24,25)
InChIKeyVHXBYXWZUIGDQI-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.84
Rot. Bonds4

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

[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 126810198) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID126810198
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(c2ncn[nH]2)C1)C1(Cc2cccc(F)c2)CCCCC1
InChIInChI=1S/C21H27FN4O/c22-18-8-4-6-16(12-18)13-21(9-2-1-3-10-21)20(27)26-11-5-7-17(14-26)19-23-15-24-25-19/h4,6,8,12,15,17H,1-3,5,7,9-11,13-14H2,(H,23,24,25)
InChIKeyVHXBYXWZUIGDQI-UHFFFAOYSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

1-[4-[(3-fluorophenyl)methyl]-4-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 124959010
(1-pyrrolidin-1-ylcyclopentyl)-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 131923801
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652
2-(3-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 110103996
2-(3-fluorophenyl)-1-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 124998243
(4,4-difluoropiperidin-1-yl)-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 110090792
(1-benzylcyclobutyl)-[(3S)-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 97328635
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 110148862
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
(3R)-N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95788981
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone
CID 119411301

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 126810198) is [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(N1CCCC(c2ncn[nH]2)C1)C1(Cc2cccc(F)c2)CCCCC1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is VHXBYXWZUIGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c22-18-8-4-6-16(12-18)13-21(9-2-1-3-10-21)20(27)26-11-5-7-17(14-26)19-23-15-24-25-19/h4,6,8,12,15,17H,1-3,5,7,9-11,13-14H2,(H,23,24,25).
What are the key properties of [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 370.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]cyclohexyl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 126810198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).