N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C19H12F5N5O — CID 162444713

IUPACN-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C19H12F5N5O/c20-13-5-12-15(6-14(13)21)25-7-16(12)26-18(30)17-9-29(28-27-17)8-10-1-3-11(4-2-10)19(22,23)24/h1-7,9,25H,8H2,(H,26,30)
InChIKeyDQOAZJHOCUFXQP-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.36
Rot. Bonds4

About N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 162444713) has the molecular formula C19H12F5N5O and a molecular weight of 421.33 g/mol. Its IUPAC name is N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID162444713
Molecular FormulaC19H12F5N5O
Molecular Weight421.33 g/mol
Exact Mass421.10
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C19H12F5N5O/c20-13-5-12-15(6-14(13)21)25-7-16(12)26-18(30)17-9-29(28-27-17)8-10-1-3-11(4-2-10)19(22,23)24/h1-7,9,25H,8H2,(H,26,30)
InChIKeyDQOAZJHOCUFXQP-UHFFFAOYSA-N
XLogP4.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazine-2-carboxamide
CID 16190969
N-[(3,4-difluorophenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57395999
N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 164554050
N-(7-fluoroquinolin-3-yl)-2H-triazole-4-carboxamide
CID 122185526
1-[(3,4-difluorophenyl)methyl]-N-(1H-indol-5-ylmethyl)pyrazole-3-carboxamide
CID 145965395
2-[(3,4-difluorophenyl)methyl]-N-[(1-methylindazol-5-yl)methyl]triazole-4-carboxamide
CID 145973789
N-benzyl-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155550005
N-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-[4-[[6-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 155565966
N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 2537513
(1-Phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138751
N-(2-(1H-indol-3-yl)ethyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25213005
US10344025, Example 131
CID 118640331

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 162444713) is N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(Cc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is DQOAZJHOCUFXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N5O/c20-13-5-12-15(6-14(13)21)25-7-16(12)26-18(30)17-9-29(28-27-17)8-10-1-3-11(4-2-10)19(22,23)24/h1-7,9,25H,8H2,(H,26,30).
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162444713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).