N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C22H23F5N2O2S — CID 46849106

IUPACN-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2cc(F)ccc2F)CCCN(C)C1
InChIInChI=1S/C22H23F5N2O2S/c1-29-8-4-7-21(12-29,15-11-14(23)5-6-16(15)24)28-20(30)19-17(31-2)9-13(22(25,26)27)10-18(19)32-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyAIOOMWFFVFJLPZ-NRFANRHFSA-N
MW474.50 g/mol
LogP5.07
Rot. Bonds5

About N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 46849106) has the molecular formula C22H23F5N2O2S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID46849106
Molecular FormulaC22H23F5N2O2S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC NameN-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2cc(F)ccc2F)CCCN(C)C1
InChIInChI=1S/C22H23F5N2O2S/c1-29-8-4-7-21(12-29,15-11-14(23)5-6-16(15)24)28-20(30)19-17(31-2)9-13(22(25,26)27)10-18(19)32-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyAIOOMWFFVFJLPZ-NRFANRHFSA-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-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 46849106) is N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2cc(F)ccc2F)CCCN(C)C1.
What is the InChIKey of N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is AIOOMWFFVFJLPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F5N2O2S/c1-29-8-4-7-21(12-29,15-11-14(23)5-6-16(15)24)28-20(30)19-17(31-2)9-13(22(25,26)27)10-18(19)32-3/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,28,30)/t21-/m0/s1.
What are the key properties of N-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[(3R)-3-(2,5-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-[(3R)-3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46849106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).