N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide

C33H31F3N2O6S — CID 59004366

IUPACN-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(Oc3cccc(NC(=O)c4cccc(C)c4-c4ccc(OC(F)(F)F)cc4)c3)CC2)cc1
InChIInChI=1S/C33H31F3N2O6S/c1-22-5-3-8-30(31(22)23-9-11-27(12-10-23)44-33(34,35)36)32(39)37-24-6-4-7-28(21-24)43-26-17-19-38(20-18-26)45(40,41)29-15-13-25(42-2)14-16-29/h3-16,21,26H,17-20H2,1-2H3,(H,37,39)
InChIKeyYYIXIIJOCZEQML-UHFFFAOYSA-N
MW640.68 g/mol
LogP7.05
Rot. Bonds9

About N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide

N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 59004366) has the molecular formula C33H31F3N2O6S and a molecular weight of 640.68 g/mol. Its IUPAC name is N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID59004366
Molecular FormulaC33H31F3N2O6S
Molecular Weight640.68 g/mol
Exact Mass640.19
IUPAC NameN-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(Oc3cccc(NC(=O)c4cccc(C)c4-c4ccc(OC(F)(F)F)cc4)c3)CC2)cc1
InChIInChI=1S/C33H31F3N2O6S/c1-22-5-3-8-30(31(22)23-9-11-27(12-10-23)44-33(34,35)36)32(39)37-24-6-4-7-28(21-24)43-26-17-19-38(20-18-26)45(40,41)29-15-13-25(42-2)14-16-29/h3-16,21,26H,17-20H2,1-2H3,(H,37,39)
InChIKeyYYIXIIJOCZEQML-UHFFFAOYSA-N
XLogP7.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide (CID 59004366) is N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide is COc1ccc(S(=O)(=O)N2CCC(Oc3cccc(NC(=O)c4cccc(C)c4-c4ccc(OC(F)(F)F)cc4)c3)CC2)cc1.
What is the InChIKey of N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is YYIXIIJOCZEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O6S/c1-22-5-3-8-30(31(22)23-9-11-27(12-10-23)44-33(34,35)36)32(39)37-24-6-4-7-28(21-24)43-26-17-19-38(20-18-26)45(40,41)29-15-13-25(42-2)14-16-29/h3-16,21,26H,17-20H2,1-2H3,(H,37,39).
What are the key properties of N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 640.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 59004366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).