N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

C19H17F3N4O3 — CID 86967190

IUPACN-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC(O)c2ccc(OC(F)F)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H17F3N4O3/c1-11-17(24-25-26(11)14-6-4-13(20)5-7-14)18(28)23-10-16(27)12-2-8-15(9-3-12)29-19(21)22/h2-9,16,19,27H,10H2,1H3,(H,23,28)
InChIKeyDUFAMFUAELUCDJ-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.78
Rot. Bonds7

About N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 86967190) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID86967190
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC(O)c2ccc(OC(F)F)cc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H17F3N4O3/c1-11-17(24-25-26(11)14-6-4-13(20)5-7-14)18(28)23-10-16(27)12-2-8-15(9-3-12)29-19(21)22/h2-9,16,19,27H,10H2,1H3,(H,23,28)
InChIKeyDUFAMFUAELUCDJ-UHFFFAOYSA-N
XLogP2.78
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 97337600
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
N-(1-amino-2-cyclopropylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119575012
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 86967190) is N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCC(O)c2ccc(OC(F)F)cc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is DUFAMFUAELUCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-11-17(24-25-26(11)14-6-4-13(20)5-7-14)18(28)23-10-16(27)12-2-8-15(9-3-12)29-19(21)22/h2-9,16,19,27H,10H2,1H3,(H,23,28).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 86967190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).