1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide

C20H14ClF3N4O — CID 162444698

IUPAC1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2ccccc12)c1cn(Cc2ccc(C(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C20H14ClF3N4O/c21-15-7-12(5-6-14(15)20(22,23)24)9-28-10-18(26-11-28)19(29)27-17-8-25-16-4-2-1-3-13(16)17/h1-8,10-11,25H,9H2,(H,27,29)
InChIKeyJWGWDGXBMZFZIZ-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.34
Rot. Bonds4

About 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide

1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide (PubChem CID 162444698) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide
PubChem CID162444698
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2ccccc12)c1cn(Cc2ccc(C(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C20H14ClF3N4O/c21-15-7-12(5-6-14(15)20(22,23)24)9-28-10-18(26-11-28)19(29)27-17-8-25-16-4-2-1-3-13(16)17/h1-8,10-11,25H,9H2,(H,27,29)
InChIKeyJWGWDGXBMZFZIZ-UHFFFAOYSA-N
XLogP5.34
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1h-Indole-2-carboxamide,5-chloro-n-[5-(1h-imidazol-1-yl)pentyl]-
CID 13752979
1h-Indole-2-carboxamide,5-chloro-n-[8-(1h-imidazol-1-yl)octyl]-
CID 13752980
1h-Indole-2-carboxamide,5-chloro-n-[3-(1h-imidazol-1-yl)butyl]-
CID 13752983
N-(2-(1H-imidazol-4-yl)ethyl)-6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900106
2-[(3,5-dichloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726366
1-amino-N-[2-(3-chlorophenyl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168289997
US9884868, Example 119''
CID 122510620
US9884868, Example 231''
CID 122510920
US9884868, Example 235''
CID 122510946
2-[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]-N-ethyl-1H-imidazole-5-carboxamide
CID 20730299
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 129181777
4-((1H-Imidazol-1-yl)methyl)-N-(2-(5-chloro-1H-indol-3-yl)ethyl)benzamide
CID 67974070

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide?
The IUPAC name of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide (CID 162444698) is 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide?
The canonical SMILES for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide is O=C(Nc1c[nH]c2ccccc12)c1cn(Cc2ccc(C(F)(F)F)c(Cl)c2)cn1.
What is the InChIKey of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide?
The InChIKey is JWGWDGXBMZFZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c21-15-7-12(5-6-14(15)20(22,23)24)9-28-10-18(26-11-28)19(29)27-17-8-25-16-4-2-1-3-13(16)17/h1-8,10-11,25H,9H2,(H,27,29).
What are the key properties of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide?
1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide has a molecular weight of 418.81 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-N-(1H-indol-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 162444698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).