N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide

C23H12Cl2F6N4O — CID 177249614

IUPACN-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1Cl)c1cn(Cc2cc(F)c(F)c(F)c2)c(Cc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C23H12Cl2F6N4O/c24-18-2-1-16(22(25)34-18)33-23(36)17-9-35(8-11-5-14(28)21(31)15(29)6-11)19(32-17)7-10-3-12(26)20(30)13(27)4-10/h1-6,9H,7-8H2,(H,33,36)
InChIKeyUWGYZRZFELMCQG-UHFFFAOYSA-N
MW545.27 g/mol
LogP6.31
Rot. Bonds6

About N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide

N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 177249614) has the molecular formula C23H12Cl2F6N4O and a molecular weight of 545.27 g/mol. Its IUPAC name is N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
PubChem CID177249614
Molecular FormulaC23H12Cl2F6N4O
Molecular Weight545.27 g/mol
Exact Mass544.03
IUPAC NameN-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1Cl)c1cn(Cc2cc(F)c(F)c(F)c2)c(Cc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C23H12Cl2F6N4O/c24-18-2-1-16(22(25)34-18)33-23(36)17-9-35(8-11-5-14(28)21(31)15(29)6-11)19(32-17)7-10-3-12(26)20(30)13(27)4-10/h1-6,9H,7-8H2,(H,33,36)
InChIKeyUWGYZRZFELMCQG-UHFFFAOYSA-N
XLogP6.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.27
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide (CID 177249614) is N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide is O=C(Nc1ccc(Cl)nc1Cl)c1cn(Cc2cc(F)c(F)c(F)c2)c(Cc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is UWGYZRZFELMCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F6N4O/c24-18-2-1-16(22(25)34-18)33-23(36)17-9-35(8-11-5-14(28)21(31)15(29)6-11)19(32-17)7-10-3-12(26)20(30)13(27)4-10/h1-6,9H,7-8H2,(H,33,36).
What are the key properties of N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide?
N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 545.27 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-pyridinyl)-1,2-bis[(3,4,5-trifluorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 177249614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).