2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C21H24F3N3O2S — CID 46850606

IUPAC2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccncc2)CCCN(C)C1
InChIInChI=1S/C21H24F3N3O2S/c1-27-10-4-7-20(13-27,14-5-8-25-9-6-14)26-19(28)18-16(29-2)11-15(21(22,23)24)12-17(18)30-3/h5-6,8-9,11-12H,4,7,10,13H2,1-3H3,(H,26,28)
InChIKeyAOJMPJCAMYPJRB-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.18
Rot. Bonds5

About 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide

2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46850606) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46850606
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccncc2)CCCN(C)C1
InChIInChI=1S/C21H24F3N3O2S/c1-27-10-4-7-20(13-27,14-5-8-25-9-6-14)26-19(28)18-16(29-2)11-15(21(22,23)24)12-17(18)30-3/h5-6,8-9,11-12H,4,7,10,13H2,1-3H3,(H,26,28)
InChIKeyAOJMPJCAMYPJRB-UHFFFAOYSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46850606) is 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccncc2)CCCN(C)C1.
What is the InChIKey of 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is AOJMPJCAMYPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-27-10-4-7-20(13-27,14-5-8-25-9-6-14)26-19(28)18-16(29-2)11-15(21(22,23)24)12-17(18)30-3/h5-6,8-9,11-12H,4,7,10,13H2,1-3H3,(H,26,28).
What are the key properties of 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 439.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(1-methyl-3-pyridin-4-ylpiperidin-3-yl)-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46850606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).