2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C22H25F3N2O2S — CID 46850264

IUPAC2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIInChI=1S/C22H25F3N2O2S/c1-27-11-7-10-21(14-27,15-8-5-4-6-9-15)26-20(28)19-17(29-2)12-16(22(23,24)25)13-18(19)30-3/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeySCEGQLOWLADTKA-NRFANRHFSA-N
MW438.52 g/mol
LogP4.79
Rot. Bonds5

About 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide

2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46850264) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46850264
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIInChI=1S/C22H25F3N2O2S/c1-27-11-7-10-21(14-27,15-8-5-4-6-9-15)26-20(28)19-17(29-2)12-16(22(23,24)25)13-18(19)30-3/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeySCEGQLOWLADTKA-NRFANRHFSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46850264) is 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1.
What is the InChIKey of 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is SCEGQLOWLADTKA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-27-11-7-10-21(14-27,15-8-5-4-6-9-15)26-20(28)19-17(29-2)12-16(22(23,24)25)13-18(19)30-3/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 438.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46850264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).