N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H24F3N3O5S — CID 90418915

IUPACN-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H24F3N3O5S/c29-28(30,31)39-23-7-2-6-21(18-23)27(36)13-16-34(17-14-27)26(35)20-9-11-22(12-10-20)33-40(37,38)24-8-1-4-19-5-3-15-32-25(19)24/h1-12,15,18,33,36H,13-14,16-17H2
InChIKeyDYBXHCXWSVVWRY-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.06
Rot. Bonds6

About N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90418915) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90418915
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC NameN-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H24F3N3O5S/c29-28(30,31)39-23-7-2-6-21(18-23)27(36)13-16-34(17-14-27)26(35)20-9-11-22(12-10-20)33-40(37,38)24-8-1-4-19-5-3-15-32-25(19)24/h1-12,15,18,33,36H,13-14,16-17H2
InChIKeyDYBXHCXWSVVWRY-UHFFFAOYSA-N
XLogP5.06
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90418915) is N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is DYBXHCXWSVVWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c29-28(30,31)39-23-7-2-6-21(18-23)27(36)13-16-34(17-14-27)26(35)20-9-11-22(12-10-20)33-40(37,38)24-8-1-4-19-5-3-15-32-25(19)24/h1-12,15,18,33,36H,13-14,16-17H2.
What are the key properties of N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 571.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90418915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).