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

C19H27ClFN5O — CID 119545347

IUPAC[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2nc(C(C)C)n(-c3ccccc3F)n2)CC1.Cl
InChIInChI=1S/C19H26FN5O.ClH/c1-13(2)18-22-17(23-25(18)16-7-5-4-6-15(16)20)19(26)24-10-8-14(9-11-24)12-21-3;/h4-7,13-14,21H,8-12H2,1-3H3;1H
InChIKeyGYNBKROWXNMGRR-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.02
Rot. Bonds5

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

[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119545347) has the molecular formula C19H27ClFN5O and a molecular weight of 395.91 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119545347
Molecular FormulaC19H27ClFN5O
Molecular Weight395.91 g/mol
Exact Mass395.19
IUPAC Name[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2nc(C(C)C)n(-c3ccccc3F)n2)CC1.Cl
InChIInChI=1S/C19H26FN5O.ClH/c1-13(2)18-22-17(23-25(18)16-7-5-4-6-15(16)20)19(26)24-10-8-14(9-11-24)12-21-3;/h4-7,13-14,21H,8-12H2,1-3H3;1H
InChIKeyGYNBKROWXNMGRR-UHFFFAOYSA-N
XLogP3.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397376
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397283
1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119416977
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
[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
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
1-(2-fluorophenyl)-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 126774336
3-(2-fluorophenyl)-2-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546479

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119545347) is [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2nc(C(C)C)n(-c3ccccc3F)n2)CC1.Cl.
What is the InChIKey of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is GYNBKROWXNMGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O.ClH/c1-13(2)18-22-17(23-25(18)16-7-5-4-6-15(16)20)19(26)24-10-8-14(9-11-24)12-21-3;/h4-7,13-14,21H,8-12H2,1-3H3;1H.
What are the key properties of [1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 3.02, 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]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119545347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).