N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C28H23ClF3N3O5S — CID 90447619

IUPACN-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H23ClF3N3O5S/c29-21-8-2-1-7-20(21)27(37)12-15-35(16-13-27)26(36)19-10-11-22(23(17-19)40-28(30,31)32)34-41(38,39)24-9-3-5-18-6-4-14-33-25(18)24/h1-11,14,17,34,37H,12-13,15-16H2
InChIKeyOHUNVYSLTQTYAL-UHFFFAOYSA-N
MW606.02 g/mol
LogP5.71
Rot. Bonds6

About N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 90447619) has the molecular formula C28H23ClF3N3O5S and a molecular weight of 606.02 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID90447619
Molecular FormulaC28H23ClF3N3O5S
Molecular Weight606.02 g/mol
Exact Mass605.10
IUPAC NameN-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H23ClF3N3O5S/c29-21-8-2-1-7-20(21)27(37)12-15-35(16-13-27)26(36)19-10-11-22(23(17-19)40-28(30,31)32)34-41(38,39)24-9-3-5-18-6-4-14-33-25(18)24/h1-11,14,17,34,37H,12-13,15-16H2
InChIKeyOHUNVYSLTQTYAL-UHFFFAOYSA-N
XLogP5.71
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.02
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 90447619) is N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is OHUNVYSLTQTYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O5S/c29-21-8-2-1-7-20(21)27(37)12-15-35(16-13-27)26(36)19-10-11-22(23(17-19)40-28(30,31)32)34-41(38,39)24-9-3-5-18-6-4-14-33-25(18)24/h1-11,14,17,34,37H,12-13,15-16H2.
What are the key properties of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 606.02 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90447619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).