N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide

C27H21F4N5O4S — CID 134404498

IUPACN-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(F)cn2)CC1
InChIInChI=1S/C27H21F4N5O4S/c28-19-7-9-22(33-16-19)26(38)36-13-11-35(12-14-36)25(37)18-6-8-21(20(15-18)27(29,30)31)34-41(39,40)23-5-1-3-17-4-2-10-32-24(17)23/h1-10,15-16,34H,11-14H2
InChIKeyLYPCVIJXYMTZBQ-UHFFFAOYSA-N
MW587.56 g/mol
LogP4.19
Rot. Bonds5

About N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide

N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (PubChem CID 134404498) has the molecular formula C27H21F4N5O4S and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
PubChem CID134404498
Molecular FormulaC27H21F4N5O4S
Molecular Weight587.56 g/mol
Exact Mass587.13
IUPAC NameN-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(F)cn2)CC1
InChIInChI=1S/C27H21F4N5O4S/c28-19-7-9-22(33-16-19)26(38)36-13-11-35(12-14-36)25(37)18-6-8-21(20(15-18)27(29,30)31)34-41(39,40)23-5-1-3-17-4-2-10-32-24(17)23/h1-10,15-16,34H,11-14H2
InChIKeyLYPCVIJXYMTZBQ-UHFFFAOYSA-N
XLogP4.19
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide (CID 134404498) is N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(F)cn2)CC1.
What is the InChIKey of N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is LYPCVIJXYMTZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O4S/c28-19-7-9-22(33-16-19)26(38)36-13-11-35(12-14-36)25(37)18-6-8-21(20(15-18)27(29,30)31)34-41(39,40)23-5-1-3-17-4-2-10-32-24(17)23/h1-10,15-16,34H,11-14H2.
What are the key properties of N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 587.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-fluoropyridine-2-carbonyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).