N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C31H28F4N4O5S — CID 57410088

IUPACN-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H28F4N4O5S/c1-30(2,22-9-11-23(32)12-10-22)29(41)39-17-15-38(16-18-39)28(40)21-8-13-24(25(19-21)44-31(33,34)35)37-45(42,43)26-7-3-5-20-6-4-14-36-27(20)26/h3-14,19,37H,15-18H2,1-2H3
InChIKeyRQLMNEBNKRWHIH-UHFFFAOYSA-N
MW644.65 g/mol
LogP5.34
Rot. Bonds7

About N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 57410088) has the molecular formula C31H28F4N4O5S and a molecular weight of 644.65 g/mol. Its IUPAC name is N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID57410088
Molecular FormulaC31H28F4N4O5S
Molecular Weight644.65 g/mol
Exact Mass644.17
IUPAC NameN-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H28F4N4O5S/c1-30(2,22-9-11-23(32)12-10-22)29(41)39-17-15-38(16-18-39)28(40)21-8-13-24(25(19-21)44-31(33,34)35)37-45(42,43)26-7-3-5-20-6-4-14-36-27(20)26/h3-14,19,37H,15-18H2,1-2H3
InChIKeyRQLMNEBNKRWHIH-UHFFFAOYSA-N
XLogP5.34
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 57410088) is N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is CC(C)(C(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is RQLMNEBNKRWHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O5S/c1-30(2,22-9-11-23(32)12-10-22)29(41)39-17-15-38(16-18-39)28(40)21-8-13-24(25(19-21)44-31(33,34)35)37-45(42,43)26-7-3-5-20-6-4-14-36-27(20)26/h3-14,19,37H,15-18H2,1-2H3.
What are the key properties of N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 644.65 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-fluorophenyl)-2-methylpropanoyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).