N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide

C26H25F3N2O5S — CID 90447709

IUPACN-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C26H25F3N2O5S/c27-26(28,29)36-22-7-4-8-23(17-22)37(34,35)30-21-11-9-20(10-12-21)24(32)31-15-13-25(33,14-16-31)18-19-5-2-1-3-6-19/h1-12,17,30,33H,13-16,18H2
InChIKeyVDXNIIUZTMGTCH-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.60
Rot. Bonds7

About N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90447709) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID90447709
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC NameN-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C26H25F3N2O5S/c27-26(28,29)36-22-7-4-8-23(17-22)37(34,35)30-21-11-9-20(10-12-21)24(32)31-15-13-25(33,14-16-31)18-19-5-2-1-3-6-19/h1-12,17,30,33H,13-16,18H2
InChIKeyVDXNIIUZTMGTCH-UHFFFAOYSA-N
XLogP4.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 90447709) is N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VDXNIIUZTMGTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c27-26(28,29)36-22-7-4-8-23(17-22)37(34,35)30-21-11-9-20(10-12-21)24(32)31-15-13-25(33,14-16-31)18-19-5-2-1-3-6-19/h1-12,17,30,33H,13-16,18H2.
What are the key properties of N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 534.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90447709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).