1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone

C25H30F3NO3S — CID 58183928

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1
InChIInChI=1S/C25H30F3NO3S/c1-24(2,3)33(31,32)16-17-4-7-20(8-5-17)23(30)14-18-6-13-22(29-15-18)19-9-11-21(12-10-19)25(26,27)28/h6,9-13,15,17,20H,4-5,7-8,14,16H2,1-3H3
InChIKeyPZVWAFIFSVZXSH-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.90
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone (PubChem CID 58183928) has the molecular formula C25H30F3NO3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
PubChem CID58183928
Molecular FormulaC25H30F3NO3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1
InChIInChI=1S/C25H30F3NO3S/c1-24(2,3)33(31,32)16-17-4-7-20(8-5-17)23(30)14-18-6-13-22(29-15-18)19-9-11-21(12-10-19)25(26,27)28/h6,9-13,15,17,20H,4-5,7-8,14,16H2,1-3H3
InChIKeyPZVWAFIFSVZXSH-UHFFFAOYSA-N
XLogP5.90
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone (CID 58183928) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone is CC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
The InChIKey is PZVWAFIFSVZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3S/c1-24(2,3)33(31,32)16-17-4-7-20(8-5-17)23(30)14-18-6-13-22(29-15-18)19-9-11-21(12-10-19)25(26,27)28/h6,9-13,15,17,20H,4-5,7-8,14,16H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone has a molecular weight of 481.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58183928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).