6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine

C20H26F3NO2S — CID 58125615

IUPAC6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3cc(C(F)(F)F)cnc3C2)CC1
InChIInChI=1S/C20H26F3NO2S/c1-19(2,3)27(25,26)12-13-4-6-14(7-5-13)15-8-16-9-17(20(21,22)23)11-24-18(16)10-15/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyRGQQNDSCMXAURO-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.06
Rot. Bonds3

About 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine

6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine (PubChem CID 58125615) has the molecular formula C20H26F3NO2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine
PubChem CID58125615
Molecular FormulaC20H26F3NO2S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3cc(C(F)(F)F)cnc3C2)CC1
InChIInChI=1S/C20H26F3NO2S/c1-19(2,3)27(25,26)12-13-4-6-14(7-5-13)15-8-16-9-17(20(21,22)23)11-24-18(16)10-15/h8-9,11,13-14H,4-7,10,12H2,1-3H3
InChIKeyRGQQNDSCMXAURO-UHFFFAOYSA-N
XLogP5.06
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine?
The IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine (CID 58125615) is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine?
The canonical SMILES for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3cc(C(F)(F)F)cnc3C2)CC1.
What is the InChIKey of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine?
The InChIKey is RGQQNDSCMXAURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO2S/c1-19(2,3)27(25,26)12-13-4-6-14(7-5-13)15-8-16-9-17(20(21,22)23)11-24-18(16)10-15/h8-9,11,13-14H,4-7,10,12H2,1-3H3.
What are the key properties of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine?
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine has a molecular weight of 401.49 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(trifluoromethyl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 58125615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).