[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone

C19H26FN5O — CID 119397376

IUPAC[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2nc(C(C)C)n(-c3ccccc3F)n2)C1
InChIInChI=1S/C19H26FN5O/c1-13(2)18-22-17(23-25(18)16-9-5-4-8-15(16)20)19(26)24-10-6-7-14(12-24)11-21-3/h4-5,8-9,13-14,21H,6-7,10-12H2,1-3H3
InChIKeySHQUWWWXHRIRPM-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.60
Rot. Bonds5

About [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone

[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119397376) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119397376
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2nc(C(C)C)n(-c3ccccc3F)n2)C1
InChIInChI=1S/C19H26FN5O/c1-13(2)18-22-17(23-25(18)16-9-5-4-8-15(16)20)19(26)24-10-6-7-14(12-24)11-21-3/h4-5,8-9,13-14,21H,6-7,10-12H2,1-3H3
InChIKeySHQUWWWXHRIRPM-UHFFFAOYSA-N
XLogP2.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397283
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545347
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 120746177
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
1-(2-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119557786
1-(2-fluorophenyl)-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 126774336
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538948

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone (CID 119397376) is [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCN(C(=O)c2nc(C(C)C)n(-c3ccccc3F)n2)C1.
What is the InChIKey of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is SHQUWWWXHRIRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-13(2)18-22-17(23-25(18)16-9-5-4-8-15(16)20)19(26)24-10-6-7-14(12-24)11-21-3/h4-5,8-9,13-14,21H,6-7,10-12H2,1-3H3.
What are the key properties of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 359.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119397376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).