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

C21H21FN4O — CID 70786561

IUPAC[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN4O/c22-19-6-4-16(5-7-19)12-17-8-10-25(11-9-17)21(27)18-2-1-3-20(13-18)26-14-23-24-15-26/h1-7,13-15,17H,8-12H2
InChIKeyVQCMDHXWXZZPDG-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.50
Rot. Bonds4

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

[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 70786561) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID70786561
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnc2)c1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN4O/c22-19-6-4-16(5-7-19)12-17-8-10-25(11-9-17)21(27)18-2-1-3-20(13-18)26-14-23-24-15-26/h1-7,13-15,17H,8-12H2
InChIKeyVQCMDHXWXZZPDG-UHFFFAOYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
[2-(4-fluorophenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72928211
(4-thiomorpholin-4-ylpiperidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72927458
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
(6-amino-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 70706949
[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72877183
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(3,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102830
(3-methylphenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102766
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 70786561) is [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is O=C(c1cccc(-n2cnnc2)c1)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is VQCMDHXWXZZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c22-19-6-4-16(5-7-19)12-17-8-10-25(11-9-17)21(27)18-2-1-3-20(13-18)26-14-23-24-15-26/h1-7,13-15,17H,8-12H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 364.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 70786561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).