N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride

C19H26ClF2N5O2 — CID 119591344

IUPACN-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(CN)C2CCCCC2)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C19H25F2N5O2.ClH/c1-12-17(18(27)23-16(11-22)13-5-3-2-4-6-13)24-25-26(12)14-7-9-15(10-8-14)28-19(20)21;/h7-10,13,16,19H,2-6,11,22H2,1H3,(H,23,27);1H
InChIKeyXRXOYUJRFQLZER-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.24
Rot. Bonds7

About N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride (PubChem CID 119591344) has the molecular formula C19H26ClF2N5O2 and a molecular weight of 429.90 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
PubChem CID119591344
Molecular FormulaC19H26ClF2N5O2
Molecular Weight429.90 g/mol
Exact Mass429.17
IUPAC NameN-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(CN)C2CCCCC2)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C19H25F2N5O2.ClH/c1-12-17(18(27)23-16(11-22)13-5-3-2-4-6-13)24-25-26(12)14-7-9-15(10-8-14)28-19(20)21;/h7-10,13,16,19H,2-6,11,22H2,1H3,(H,23,27);1H
InChIKeyXRXOYUJRFQLZER-UHFFFAOYSA-N
XLogP3.24
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119575011
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119575012
N-(2-amino-1-cyclopentylethyl)-4-(difluoromethoxy)benzamide
CID 106737206
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
N-(2-amino-1-cyclohexylethyl)-2-[4-(difluoromethoxy)phenyl]acetamide;hydrochloride
CID 119590309
cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676436
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
N-cyclohexyl-1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxamide
CID 16654299
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride (CID 119591344) is N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NC(CN)C2CCCCC2)nnn1-c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride?
The InChIKey is XRXOYUJRFQLZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O2.ClH/c1-12-17(18(27)23-16(11-22)13-5-3-2-4-6-13)24-25-26(12)14-7-9-15(10-8-14)28-19(20)21;/h7-10,13,16,19H,2-6,11,22H2,1H3,(H,23,27);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119591344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).