N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

C22H17F3N2O3S2 — CID 26062195

IUPACN-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H17F3N2O3S2/c23-22(24,25)16-12-15(26-20(29)18-2-1-9-30-18)7-8-17(16)27-19(28)13-3-5-14(6-4-13)21-31-10-11-32-21/h1-9,12,21H,10-11H2,(H,26,29)(H,27,28)
InChIKeyLGCWOYUPMMOQOB-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.28
Rot. Bonds5

About N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 26062195) has the molecular formula C22H17F3N2O3S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID26062195
Molecular FormulaC22H17F3N2O3S2
Molecular Weight478.52 g/mol
Exact Mass478.06
IUPAC NameN-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H17F3N2O3S2/c23-22(24,25)16-12-15(26-20(29)18-2-1-9-30-18)7-8-17(16)27-19(28)13-3-5-14(6-4-13)21-31-10-11-32-21/h1-9,12,21H,10-11H2,(H,26,29)(H,27,28)
InChIKeyLGCWOYUPMMOQOB-UHFFFAOYSA-N
XLogP6.28
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 46698448
N-[4-[(2-chlorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43041357
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55573943
N-[4-[(4-ethoxy-3-methylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86938042
N-[4-[[2-(4-bromophenyl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062040
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
5-(2-chlorophenyl)-N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062355
N-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 8919733
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 55871867
methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 26062121
N-[4-[3-(4-fluorophenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 18272984
N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 727485

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 26062195) is N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is LGCWOYUPMMOQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S2/c23-22(24,25)16-12-15(26-20(29)18-2-1-9-30-18)7-8-17(16)27-19(28)13-3-5-14(6-4-13)21-31-10-11-32-21/h1-9,12,21H,10-11H2,(H,26,29)(H,27,28).
What are the key properties of N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 26062195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).