6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine

C19H24F3NO2S — CID 58125650

IUPAC6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCC(C)S(=O)(=O)CC1CCC(C2=Cc3nc(C(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C19H24F3NO2S/c1-12(2)26(24,25)11-13-3-5-14(6-4-13)16-9-15-7-8-18(19(20,21)22)23-17(15)10-16/h7-8,10,12-14H,3-6,9,11H2,1-2H3
InChIKeyBIQDFPKROJDUCJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.67
Rot. Bonds4

About 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine

6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine (PubChem CID 58125650) has the molecular formula C19H24F3NO2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine
PubChem CID58125650
Molecular FormulaC19H24F3NO2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCC(C)S(=O)(=O)CC1CCC(C2=Cc3nc(C(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C19H24F3NO2S/c1-12(2)26(24,25)11-13-3-5-14(6-4-13)16-9-15-7-8-18(19(20,21)22)23-17(15)10-16/h7-8,10,12-14H,3-6,9,11H2,1-2H3
InChIKeyBIQDFPKROJDUCJ-UHFFFAOYSA-N
XLogP4.67
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The IUPAC name of 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine (CID 58125650) is 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The canonical SMILES for 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine is CC(C)S(=O)(=O)CC1CCC(C2=Cc3nc(C(F)(F)F)ccc3C2)CC1.
What is the InChIKey of 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The InChIKey is BIQDFPKROJDUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO2S/c1-12(2)26(24,25)11-13-3-5-14(6-4-13)16-9-15-7-8-18(19(20,21)22)23-17(15)10-16/h7-8,10,12-14H,3-6,9,11H2,1-2H3.
What are the key properties of 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine has a molecular weight of 387.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(trifluoromethyl)-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 58125650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).