N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide

C20H14ClF4N6O+ — CID 154685959

IUPACN-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
SMILESC[n+]1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(F)(F)F)[nH]2)c(Cl)c1
InChIInChI=1S/C20H13ClF4N6O/c1-30-7-6-14(13(21)9-30)29-19(32)15-8-26-18(28-15)17-16(11-2-4-12(22)5-3-11)27-10-31(17)20(23,24)25/h2-10H,1H3,(H,26,28,32)/p+1
InChIKeyNUIXSZYMTKWBGD-UHFFFAOYSA-O
MW465.82 g/mol
LogP4.29
Rot. Bonds4

About N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide

N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide (PubChem CID 154685959) has the molecular formula C20H14ClF4N6O+ and a molecular weight of 465.82 g/mol. Its IUPAC name is N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
PubChem CID154685959
Molecular FormulaC20H14ClF4N6O+
Molecular Weight465.82 g/mol
Exact Mass465.08
IUPAC NameN-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide
SMILESC[n+]1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(F)(F)F)[nH]2)c(Cl)c1
InChIInChI=1S/C20H13ClF4N6O/c1-30-7-6-14(13(21)9-30)29-19(32)15-8-26-18(28-15)17-16(11-2-4-12(22)5-3-11)27-10-31(17)20(23,24)25/h2-10H,1H3,(H,26,28,32)/p+1
InChIKeyNUIXSZYMTKWBGD-UHFFFAOYSA-O
XLogP4.29
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide (CID 154685959) is N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide is C[n+]1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(F)(F)F)[nH]2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
The InChIKey is NUIXSZYMTKWBGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClF4N6O/c1-30-7-6-14(13(21)9-30)29-19(32)15-8-26-18(28-15)17-16(11-2-4-12(22)5-3-11)27-10-31(17)20(23,24)25/h2-10H,1H3,(H,26,28,32)/p+1.
What are the key properties of N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide?
N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide has a molecular weight of 465.82 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-methylpyridin-1-ium-4-yl)-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 154685959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).