N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C22H23F5N2O2S — CID 46848417

IUPACN-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(F)c(F)c2)CCCN(C)C1
InChIInChI=1S/C22H23F5N2O2S/c1-29-8-4-7-21(12-29,13-5-6-15(23)16(24)9-13)28-20(30)19-17(31-2)10-14(22(25,26)27)11-18(19)32-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,28,30)
InChIKeyYWTWPTISNQYZSE-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.07
Rot. Bonds5

About N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46848417) has the molecular formula C22H23F5N2O2S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46848417
Molecular FormulaC22H23F5N2O2S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC NameN-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(F)c(F)c2)CCCN(C)C1
InChIInChI=1S/C22H23F5N2O2S/c1-29-8-4-7-21(12-29,13-5-6-15(23)16(24)9-13)28-20(30)19-17(31-2)10-14(22(25,26)27)11-18(19)32-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,28,30)
InChIKeyYWTWPTISNQYZSE-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46848417) is N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2ccc(F)c(F)c2)CCCN(C)C1.
What is the InChIKey of N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is YWTWPTISNQYZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2O2S/c1-29-8-4-7-21(12-29,13-5-6-15(23)16(24)9-13)28-20(30)19-17(31-2)10-14(22(25,26)27)11-18(19)32-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,28,30).
What are the key properties of N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 474.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46848417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).