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

C29H26F3N3O4S — CID 86295261

IUPACN-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H26F3N3O4S/c30-29(31,32)23-7-1-4-20(18-23)19-28(37)13-16-35(17-14-28)27(36)22-9-11-24(12-10-22)34-40(38,39)25-8-2-5-21-6-3-15-33-26(21)25/h1-12,15,18,34,37H,13-14,16-17,19H2
InChIKeyDAVNJIBUEPOVGD-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.26
Rot. Bonds6

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

N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86295261) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86295261
Molecular FormulaC29H26F3N3O4S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC NameN-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H26F3N3O4S/c30-29(31,32)23-7-1-4-20(18-23)19-28(37)13-16-35(17-14-28)27(36)22-9-11-24(12-10-22)34-40(38,39)25-8-2-5-21-6-3-15-33-26(21)25/h1-12,15,18,34,37H,13-14,16-17,19H2
InChIKeyDAVNJIBUEPOVGD-UHFFFAOYSA-N
XLogP5.26
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.26
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-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86295261) is N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is DAVNJIBUEPOVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c30-29(31,32)23-7-1-4-20(18-23)19-28(37)13-16-35(17-14-28)27(36)22-9-11-24(12-10-22)34-40(38,39)25-8-2-5-21-6-3-15-33-26(21)25/h1-12,15,18,34,37H,13-14,16-17,19H2.
What are the key properties of N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 569.61 g/mol, XLogP of 5.26, 6 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-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86295261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).