N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H24F3N3O4S — CID 78427633

IUPACN-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F3N3O4S/c29-28(30,31)23-8-2-1-7-22(23)27(36)14-17-34(18-15-27)26(35)20-10-12-21(13-11-20)33-39(37,38)24-9-3-5-19-6-4-16-32-25(19)24/h1-13,16,33,36H,14-15,17-18H2
InChIKeyUXWAIEZVMYLCRX-UHFFFAOYSA-N
MW555.58 g/mol
LogP5.18
Rot. Bonds5

About N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 78427633) has the molecular formula C28H24F3N3O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID78427633
Molecular FormulaC28H24F3N3O4S
Molecular Weight555.58 g/mol
Exact Mass555.14
IUPAC NameN-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F3N3O4S/c29-28(30,31)23-8-2-1-7-22(23)27(36)14-17-34(18-15-27)26(35)20-10-12-21(13-11-20)33-39(37,38)24-9-3-5-19-6-4-16-32-25(19)24/h1-13,16,33,36H,14-15,17-18H2
InChIKeyUXWAIEZVMYLCRX-UHFFFAOYSA-N
XLogP5.18
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 78427633) is N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is UXWAIEZVMYLCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4S/c29-28(30,31)23-8-2-1-7-22(23)27(36)14-17-34(18-15-27)26(35)20-10-12-21(13-11-20)33-39(37,38)24-9-3-5-19-6-4-16-32-25(19)24/h1-13,16,33,36H,14-15,17-18H2.
What are the key properties of N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 555.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 78427633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).