2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C20H28F3NO3S — CID 58143880

IUPAC2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1c(C(F)(F)F)cnc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1C
InChIInChI=1S/C20H28F3NO3S/c1-12(2)28(26,27)11-15-5-7-16(8-6-15)19(25)9-18-14(4)13(3)17(10-24-18)20(21,22)23/h10,12,15-16H,5-9,11H2,1-4H3
InChIKeyKTMGAMWWNLLRIZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.46
Rot. Bonds6

About 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58143880) has the molecular formula C20H28F3NO3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58143880
Molecular FormulaC20H28F3NO3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Name2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1c(C(F)(F)F)cnc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1C
InChIInChI=1S/C20H28F3NO3S/c1-12(2)28(26,27)11-15-5-7-16(8-6-15)19(25)9-18-14(4)13(3)17(10-24-18)20(21,22)23/h10,12,15-16H,5-9,11H2,1-4H3
InChIKeyKTMGAMWWNLLRIZ-UHFFFAOYSA-N
XLogP4.46
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58143880) is 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is Cc1c(C(F)(F)F)cnc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)c1C.
What is the InChIKey of 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is KTMGAMWWNLLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO3S/c1-12(2)28(26,27)11-15-5-7-16(8-6-15)19(25)9-18-14(4)13(3)17(10-24-18)20(21,22)23/h10,12,15-16H,5-9,11H2,1-4H3.
What are the key properties of 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 419.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58143880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).