5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine

C33H28F5N3O — CID 59130536

IUPAC5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
SMILESFc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(OCC6CCCCC6)cc5C(F)(F)F)cc4)cc-3n2)c1F
InChIInChI=1S/C33H28F5N3O/c34-28-8-4-7-26(31(28)35)32-39-29-15-16-41(19-30(29)40-32)18-21-9-11-23(12-10-21)25-14-13-24(17-27(25)33(36,37)38)42-20-22-5-2-1-3-6-22/h4,7-17,19,22H,1-3,5-6,18,20H2
InChIKeyUXBAAXCVJHQPPT-UHFFFAOYSA-N
MW577.60 g/mol
LogP9.02
Rot. Bonds7

About 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine

5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine (PubChem CID 59130536) has the molecular formula C33H28F5N3O and a molecular weight of 577.60 g/mol. Its IUPAC name is 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
PubChem CID59130536
Molecular FormulaC33H28F5N3O
Molecular Weight577.60 g/mol
Exact Mass577.22
IUPAC Name5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
SMILESFc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(OCC6CCCCC6)cc5C(F)(F)F)cc4)cc-3n2)c1F
InChIInChI=1S/C33H28F5N3O/c34-28-8-4-7-26(31(28)35)32-39-29-15-16-41(19-30(29)40-32)18-21-9-11-23(12-10-21)25-14-13-24(17-27(25)33(36,37)38)42-20-22-5-2-1-3-6-22/h4,7-17,19,22H,1-3,5-6,18,20H2
InChIKeyUXBAAXCVJHQPPT-UHFFFAOYSA-N
XLogP9.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
The IUPAC name of 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine (CID 59130536) is 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine is Fc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(OCC6CCCCC6)cc5C(F)(F)F)cc4)cc-3n2)c1F.
What is the InChIKey of 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
The InChIKey is UXBAAXCVJHQPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N3O/c34-28-8-4-7-26(31(28)35)32-39-29-15-16-41(19-30(29)40-32)18-21-9-11-23(12-10-21)25-14-13-24(17-27(25)33(36,37)38)42-20-22-5-2-1-3-6-22/h4,7-17,19,22H,1-3,5-6,18,20H2.
What are the key properties of 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine?
5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine has a molecular weight of 577.60 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(cyclohexylmethoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 59130536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).