N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H21F6N5O4S — CID 134404473

IUPACN-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1cncc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H21F6N5O4S/c29-27(30,31)20-13-19(15-35-16-20)26(41)39-11-9-38(10-12-39)25(40)18-6-7-22(21(14-18)28(32,33)34)37-44(42,43)23-5-1-3-17-4-2-8-36-24(17)23/h1-8,13-16,37H,9-12H2
InChIKeyHISJUQLHJUEWEH-UHFFFAOYSA-N
MW637.56 g/mol
LogP5.07
Rot. Bonds5

About N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 134404473) has the molecular formula C28H21F6N5O4S and a molecular weight of 637.56 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID134404473
Molecular FormulaC28H21F6N5O4S
Molecular Weight637.56 g/mol
Exact Mass637.12
IUPAC NameN-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1cncc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H21F6N5O4S/c29-27(30,31)20-13-19(15-35-16-20)26(41)39-11-9-38(10-12-39)25(40)18-6-7-22(21(14-18)28(32,33)34)37-44(42,43)23-5-1-3-17-4-2-8-36-24(17)23/h1-8,13-16,37H,9-12H2
InChIKeyHISJUQLHJUEWEH-UHFFFAOYSA-N
XLogP5.07
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[2-sulfanyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 151271555
N-[2-methyl-4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634797
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate
CID 123644667
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 174841950
N-[2-fluoro-4-[4-[fluoro-(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 155095377
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 134404473) is N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1cncc(C(F)(F)F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is HISJUQLHJUEWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N5O4S/c29-27(30,31)20-13-19(15-35-16-20)26(41)39-11-9-38(10-12-39)25(40)18-6-7-22(21(14-18)28(32,33)34)37-44(42,43)23-5-1-3-17-4-2-8-36-24(17)23/h1-8,13-16,37H,9-12H2.
What are the key properties of N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 637.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 134404473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).