[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

C16H20Cl2FN5O — CID 119493022

IUPAC[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)C1.Cl
InChIInChI=1S/C16H19ClFN5O.ClH/c1-10-15(16(24)22-7-3-4-11(9-22)19-2)20-21-23(10)12-5-6-14(18)13(17)8-12;/h5-6,8,11,19H,3-4,7,9H2,1-2H3;1H
InChIKeySCYVAUIJBFPRJV-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.61
Rot. Bonds3

About [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119493022) has the molecular formula C16H20Cl2FN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119493022
Molecular FormulaC16H20Cl2FN5O
Molecular Weight388.27 g/mol
Exact Mass387.10
IUPAC Name[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)C1.Cl
InChIInChI=1S/C16H19ClFN5O.ClH/c1-10-15(16(24)22-7-3-4-11(9-22)19-2)20-21-23(10)12-5-6-14(18)13(17)8-12;/h5-6,8,11,19H,3-4,7,9H2,1-2H3;1H
InChIKeySCYVAUIJBFPRJV-UHFFFAOYSA-N
XLogP2.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488163
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 119491525
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174833
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[2-[2-(dimethylamino)ethyl]morpholin-4-yl]methanone
CID 167967248
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide
CID 120576465
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490627
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (CID 119493022) is [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is CNC1CCCN(C(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)C1.Cl.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is SCYVAUIJBFPRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O.ClH/c1-10-15(16(24)22-7-3-4-11(9-22)19-2)20-21-23(10)12-5-6-14(18)13(17)8-12;/h5-6,8,11,19H,3-4,7,9H2,1-2H3;1H.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 388.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119493022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).