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

C32H29F3N2O5S — CID 11664442

IUPACN-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F3N2O5S/c1-22-7-5-12-29(30(22)23-13-15-26(16-14-23)42-32(33,34)35)31(38)36-24-8-6-9-27(21-24)41-25-17-19-37(20-18-25)43(39,40)28-10-3-2-4-11-28/h2-16,21,25H,17-20H2,1H3,(H,36,38)
InChIKeySMEMELJTROUQGZ-UHFFFAOYSA-N
MW610.65 g/mol
LogP7.05
Rot. Bonds8

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

N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 11664442) has the molecular formula C32H29F3N2O5S and a molecular weight of 610.65 g/mol. Its IUPAC name is N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID11664442
Molecular FormulaC32H29F3N2O5S
Molecular Weight610.65 g/mol
Exact Mass610.17
IUPAC NameN-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H29F3N2O5S/c1-22-7-5-12-29(30(22)23-13-15-26(16-14-23)42-32(33,34)35)31(38)36-24-8-6-9-27(21-24)41-25-17-19-37(20-18-25)43(39,40)28-10-3-2-4-11-28/h2-16,21,25H,17-20H2,1H3,(H,36,38)
InChIKeySMEMELJTROUQGZ-UHFFFAOYSA-N
XLogP7.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide (CID 11664442) is N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is SMEMELJTROUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O5S/c1-22-7-5-12-29(30(22)23-13-15-26(16-14-23)42-32(33,34)35)31(38)36-24-8-6-9-27(21-24)41-25-17-19-37(20-18-25)43(39,40)28-10-3-2-4-11-28/h2-16,21,25H,17-20H2,1H3,(H,36,38).
What are the key properties of N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 610.65 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(benzenesulfonyl)piperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 11664442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).