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

C33H28F3N3O5S — CID 59004357

IUPACN-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H28F3N3O5S/c1-22-4-2-7-30(31(22)24-10-12-27(13-11-24)44-33(34,35)36)32(40)38-25-5-3-6-28(20-25)43-26-16-18-39(19-17-26)45(41,42)29-14-8-23(21-37)9-15-29/h2-15,20,26H,16-19H2,1H3,(H,38,40)
InChIKeyWGNTZSVPFMHNCV-UHFFFAOYSA-N
MW635.66 g/mol
LogP6.92
Rot. Bonds8

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

N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 59004357) has the molecular formula C33H28F3N3O5S and a molecular weight of 635.66 g/mol. Its IUPAC name is N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID59004357
Molecular FormulaC33H28F3N3O5S
Molecular Weight635.66 g/mol
Exact Mass635.17
IUPAC NameN-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H28F3N3O5S/c1-22-4-2-7-30(31(22)24-10-12-27(13-11-24)44-33(34,35)36)32(40)38-25-5-3-6-28(20-25)43-26-16-18-39(19-17-26)45(41,42)29-14-8-23(21-37)9-15-29/h2-15,20,26H,16-19H2,1H3,(H,38,40)
InChIKeyWGNTZSVPFMHNCV-UHFFFAOYSA-N
XLogP6.92
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 56.92
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-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide (CID 59004357) is N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(OC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is WGNTZSVPFMHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O5S/c1-22-4-2-7-30(31(22)24-10-12-27(13-11-24)44-33(34,35)36)32(40)38-25-5-3-6-28(20-25)43-26-16-18-39(19-17-26)45(41,42)29-14-8-23(21-37)9-15-29/h2-15,20,26H,16-19H2,1H3,(H,38,40).
What are the key properties of N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide?
N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 635.66 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]oxyphenyl]-3-methyl-2-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 59004357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).