4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine

C28H34F4N2O — CID 155780620

IUPAC4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine
SMILESCC1CCN(c2nccc(C3CCC3)c2F)C1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F4N2O/c1-18-14-16-34(27-26(29)23(13-15-33-27)19-5-4-6-19)25(18)17-35-21-11-9-20(10-12-21)22-7-2-3-8-24(22)28(30,31)32/h2-3,7-8,13,15,18-21,25H,4-6,9-12,14,16-17H2,1H3
InChIKeyAIYKHRWHMUQPGX-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.46
Rot. Bonds6

About 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine

4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine (PubChem CID 155780620) has the molecular formula C28H34F4N2O and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine
PubChem CID155780620
Molecular FormulaC28H34F4N2O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine
SMILESCC1CCN(c2nccc(C3CCC3)c2F)C1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F4N2O/c1-18-14-16-34(27-26(29)23(13-15-33-27)19-5-4-6-19)25(18)17-35-21-11-9-20(10-12-21)22-7-2-3-8-24(22)28(30,31)32/h2-3,7-8,13,15,18-21,25H,4-6,9-12,14,16-17H2,1H3
InChIKeyAIYKHRWHMUQPGX-UHFFFAOYSA-N
XLogP7.46
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine?
The IUPAC name of 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine (CID 155780620) is 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine?
The canonical SMILES for 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine is CC1CCN(c2nccc(C3CCC3)c2F)C1COC1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine?
The InChIKey is AIYKHRWHMUQPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N2O/c1-18-14-16-34(27-26(29)23(13-15-33-27)19-5-4-6-19)25(18)17-35-21-11-9-20(10-12-21)22-7-2-3-8-24(22)28(30,31)32/h2-3,7-8,13,15,18-21,25H,4-6,9-12,14,16-17H2,1H3.
What are the key properties of 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine?
4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine has a molecular weight of 490.59 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-3-fluoro-2-[3-methyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 155780620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).