4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C28H26F3N5O4S — CID 70810616

IUPAC4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1
InChIInChI=1S/C28H26F3N5O4S/c29-28(30,31)21-8-12-22(13-9-21)33-27(38)36-17-15-35(16-18-36)26(37)20-6-10-23(11-7-20)34-41(39,40)24-5-1-3-19-4-2-14-32-25(19)24/h1-10,12-14,23,34H,11,15-18H2,(H,33,38)
InChIKeyHQTRFNCYFVEFPQ-UHFFFAOYSA-N
MW585.61 g/mol
LogP4.16
Rot. Bonds5

About 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 70810616) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID70810616
Molecular FormulaC28H26F3N5O4S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC Name4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1
InChIInChI=1S/C28H26F3N5O4S/c29-28(30,31)21-8-12-22(13-9-21)33-27(38)36-17-15-35(16-18-36)26(37)20-6-10-23(11-7-20)34-41(39,40)24-5-1-3-19-4-2-14-32-25(19)24/h1-10,12-14,23,34H,11,15-18H2,(H,33,38)
InChIKeyHQTRFNCYFVEFPQ-UHFFFAOYSA-N
XLogP4.16
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(3-chloropropyl)-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
CID 88990591
N-cyclohexa-2,4-dien-1-yl-4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]piperazine-1-carboxamide
CID 70814766
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
CID 174647355
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
4-(cyclohexa-1,5-diene-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 71097751
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 163940422
N-(4-tert-butylphenyl)-4-(4-chlorocyclohexa-1,5-diene-1-carbonyl)-1,4-diazepane-1-carboxamide
CID 89271593
N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493

Frequently Asked Questions

What is the IUPAC name of 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 70810616) is 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)C2=CCC(NS(=O)(=O)c3cccc4cccnc34)C=C2)CC1.
What is the InChIKey of 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is HQTRFNCYFVEFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c29-28(30,31)21-8-12-22(13-9-21)33-27(38)36-17-15-35(16-18-36)26(37)20-6-10-23(11-7-20)34-41(39,40)24-5-1-3-19-4-2-14-32-25(19)24/h1-10,12-14,23,34H,11,15-18H2,(H,33,38).
What are the key properties of 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 585.61 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 70810616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).