2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride

C18H22ClF2N5O — CID 120643730

IUPAC2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)C1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N5O.ClH/c1-25-18(22-16(24-25)10-4-6-21-7-5-10)23-17(26)13-9-12(13)11-2-3-14(19)15(20)8-11;/h2-3,8,10,12-13,21H,4-7,9H2,1H3,(H,22,23,24,26);1H
InChIKeyWVJXWGAJRLYVOT-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.72
Rot. Bonds4

About 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride

2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride (PubChem CID 120643730) has the molecular formula C18H22ClF2N5O and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride
PubChem CID120643730
Molecular FormulaC18H22ClF2N5O
Molecular Weight397.86 g/mol
Exact Mass397.15
IUPAC Name2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)C1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2N5O.ClH/c1-25-18(22-16(24-25)10-4-6-21-7-5-10)23-17(26)13-9-12(13)11-2-3-14(19)15(20)8-11;/h2-3,8,10,12-13,21H,4-7,9H2,1H3,(H,22,23,24,26);1H
InChIKeyWVJXWGAJRLYVOT-UHFFFAOYSA-N
XLogP2.72
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichlorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
CID 120643076
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936
2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120643814
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclohexanecarboxamide;hydrochloride
CID 120641896
5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 120643334
2-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120642449
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclooctanecarboxamide
CID 120642628
2-(3-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120643521
3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120643486
2-fluoro-4-(4-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644678
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride (CID 120643730) is 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)C1CC1c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride?
The InChIKey is WVJXWGAJRLYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O.ClH/c1-25-18(22-16(24-25)10-4-6-21-7-5-10)23-17(26)13-9-12(13)11-2-3-14(19)15(20)8-11;/h2-3,8,10,12-13,21H,4-7,9H2,1H3,(H,22,23,24,26);1H.
What are the key properties of 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride?
2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 120643730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).