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

C21H17F3N4O — CID 162444790

IUPACN-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCc1cc(Cn2cnc(C(=O)Nc3c[nH]c4ccccc34)c2)ccc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-13-8-14(6-7-16(13)21(22,23)24)10-28-11-19(26-12-28)20(29)27-18-9-25-17-5-3-2-4-15(17)18/h2-9,11-12,25H,10H2,1H3,(H,27,29)
InChIKeyNJDOJKUEUAKWHA-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.99
Rot. Bonds4

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

N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 162444790) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
PubChem CID162444790
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC NameN-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCc1cc(Cn2cnc(C(=O)Nc3c[nH]c4ccccc34)c2)ccc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c1-13-8-14(6-7-16(13)21(22,23)24)10-28-11-19(26-12-28)20(29)27-18-9-25-17-5-3-2-4-15(17)18/h2-9,11-12,25H,10H2,1H3,(H,27,29)
InChIKeyNJDOJKUEUAKWHA-UHFFFAOYSA-N
XLogP4.99
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (CID 162444790) is N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is Cc1cc(Cn2cnc(C(=O)Nc3c[nH]c4ccccc34)c2)ccc1C(F)(F)F.
What is the InChIKey of N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is NJDOJKUEUAKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-13-8-14(6-7-16(13)21(22,23)24)10-28-11-19(26-12-28)20(29)27-18-9-25-17-5-3-2-4-15(17)18/h2-9,11-12,25H,10H2,1H3,(H,27,29).
What are the key properties of N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-yl)-1-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 162444790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).