4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide

C21H24F3N3O2S — CID 89495599

IUPAC4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide
SMILESCC1CCCCC1N(Cc1ccc(C(N)=O)cc1)S(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H24F3N3O2S/c1-14-4-2-3-5-18(14)27(13-15-6-8-16(9-7-15)20(25)28)30(29)17-10-11-19(26-12-17)21(22,23)24/h6-12,14,18H,2-5,13H2,1H3,(H2,25,28)
InChIKeyLYISFOJKGYJANG-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.30
Rot. Bonds6

About 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide

4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide (PubChem CID 89495599) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide
PubChem CID89495599
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide
SMILESCC1CCCCC1N(Cc1ccc(C(N)=O)cc1)S(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H24F3N3O2S/c1-14-4-2-3-5-18(14)27(13-15-6-8-16(9-7-15)20(25)28)30(29)17-10-11-19(26-12-17)21(22,23)24/h6-12,14,18H,2-5,13H2,1H3,(H2,25,28)
InChIKeyLYISFOJKGYJANG-UHFFFAOYSA-N
XLogP4.30
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide?
The IUPAC name of 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide (CID 89495599) is 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide is CC1CCCCC1N(Cc1ccc(C(N)=O)cc1)S(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide?
The InChIKey is LYISFOJKGYJANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-14-4-2-3-5-18(14)27(13-15-6-8-16(9-7-15)20(25)28)30(29)17-10-11-19(26-12-17)21(22,23)24/h6-12,14,18H,2-5,13H2,1H3,(H2,25,28).
What are the key properties of 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide?
4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide has a molecular weight of 439.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylcyclohexyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]amino]methyl]benzamide is sourced from PubChem (CID 89495599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).