N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride

C17H24ClF2N5O2 — CID 119655867

IUPACN-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)N(C)CC(C)(C)CN)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C17H23F2N5O2.ClH/c1-11-14(15(25)23(4)10-17(2,3)9-20)21-22-24(11)12-5-7-13(8-6-12)26-16(18)19;/h5-8,16H,9-10,20H2,1-4H3;1H
InChIKeyLDPAJEYIBVMBEC-UHFFFAOYSA-N
MW403.86 g/mol
LogP2.66
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride (PubChem CID 119655867) has the molecular formula C17H24ClF2N5O2 and a molecular weight of 403.86 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride
PubChem CID119655867
Molecular FormulaC17H24ClF2N5O2
Molecular Weight403.86 g/mol
Exact Mass403.16
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)N(C)CC(C)(C)CN)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C17H23F2N5O2.ClH/c1-11-14(15(25)23(4)10-17(2,3)9-20)21-22-24(11)12-5-7-13(8-6-12)26-16(18)19;/h5-8,16H,9-10,20H2,1-4H3;1H
InChIKeyLDPAJEYIBVMBEC-UHFFFAOYSA-N
XLogP2.66
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
N-(1-aminopropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide
CID 119584203
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 119656440
1-[4-(difluoromethoxy)phenyl]-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16654306
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119575011
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119575012
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205070
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 86967190

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride (CID 119655867) is N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride is Cc1c(C(=O)N(C)CC(C)(C)CN)nnn1-c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride?
The InChIKey is LDPAJEYIBVMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O2.ClH/c1-11-14(15(25)23(4)10-17(2,3)9-20)21-22-24(11)12-5-7-13(8-6-12)26-16(18)19;/h5-8,16H,9-10,20H2,1-4H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride has a molecular weight of 403.86 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119655867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).