N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

C25H21F6N3O — CID 46081363

IUPACN-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESO=C(NC1CC2CCC1C2)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F6N3O/c26-24(27,28)18-9-17(10-19(11-18)25(29,30)31)15-3-5-20(6-4-15)34-13-32-12-22(34)23(35)33-21-8-14-1-2-16(21)7-14/h3-6,9-14,16,21H,1-2,7-8H2,(H,33,35)
InChIKeyNAAYCJZZOXSSIS-UHFFFAOYSA-N
MW493.45 g/mol
LogP6.50
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 46081363) has the molecular formula C25H21F6N3O and a molecular weight of 493.45 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID46081363
Molecular FormulaC25H21F6N3O
Molecular Weight493.45 g/mol
Exact Mass493.16
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESO=C(NC1CC2CCC1C2)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F6N3O/c26-24(27,28)18-9-17(10-19(11-18)25(29,30)31)15-3-5-20(6-4-15)34-13-32-12-22(34)23(35)33-21-8-14-1-2-16(21)7-14/h3-6,9-14,16,21H,1-2,7-8H2,(H,33,35)
InChIKeyNAAYCJZZOXSSIS-UHFFFAOYSA-N
XLogP6.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (CID 46081363) is N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is O=C(NC1CC2CCC1C2)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is NAAYCJZZOXSSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O/c26-24(27,28)18-9-17(10-19(11-18)25(29,30)31)15-3-5-20(6-4-15)34-13-32-12-22(34)23(35)33-21-8-14-1-2-16(21)7-14/h3-6,9-14,16,21H,1-2,7-8H2,(H,33,35).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 493.45 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).