5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine

C23H22F5N3 — CID 167148976

IUPAC5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine
SMILESCc1c(CCc2ccc(C(F)(F)F)nc2)ccc(-c2cnc(C3CC(F)(F)C3)[nH]2)c1C
InChIInChI=1S/C23H22F5N3/c1-13-14(2)18(19-12-30-21(31-19)17-9-22(24,25)10-17)7-6-16(13)5-3-15-4-8-20(29-11-15)23(26,27)28/h4,6-8,11-12,17H,3,5,9-10H2,1-2H3,(H,30,31)
InChIKeyIJHHLACXPDWOCH-UHFFFAOYSA-N
MW435.44 g/mol
LogP6.41
Rot. Bonds5

About 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine

5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine (PubChem CID 167148976) has the molecular formula C23H22F5N3 and a molecular weight of 435.44 g/mol. Its IUPAC name is 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine
PubChem CID167148976
Molecular FormulaC23H22F5N3
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine
SMILESCc1c(CCc2ccc(C(F)(F)F)nc2)ccc(-c2cnc(C3CC(F)(F)C3)[nH]2)c1C
InChIInChI=1S/C23H22F5N3/c1-13-14(2)18(19-12-30-21(31-19)17-9-22(24,25)10-17)7-6-16(13)5-3-15-4-8-20(29-11-15)23(26,27)28/h4,6-8,11-12,17H,3,5,9-10H2,1-2H3,(H,30,31)
InChIKeyIJHHLACXPDWOCH-UHFFFAOYSA-N
XLogP6.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine (CID 167148976) is 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine is Cc1c(CCc2ccc(C(F)(F)F)nc2)ccc(-c2cnc(C3CC(F)(F)C3)[nH]2)c1C.
What is the InChIKey of 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine?
The InChIKey is IJHHLACXPDWOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3/c1-13-14(2)18(19-12-30-21(31-19)17-9-22(24,25)10-17)7-6-16(13)5-3-15-4-8-20(29-11-15)23(26,27)28/h4,6-8,11-12,17H,3,5,9-10H2,1-2H3,(H,30,31).
What are the key properties of 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine?
5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine has a molecular weight of 435.44 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(3,3-difluorocyclobutyl)-1H-imidazol-5-yl]-2,3-dimethylphenyl]ethyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 167148976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).