N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide

C18H15ClF3NO2S2 — CID 30473938

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H15ClF3NO2S2/c19-13-5-6-15(25-10-18(20,21)22)14(9-13)23-16(24)11-1-3-12(4-2-11)17-26-7-8-27-17/h1-6,9,17H,7-8,10H2,(H,23,24)
InChIKeyHMTJSIDFTLGGAN-UHFFFAOYSA-N
MW433.90 g/mol
LogP6.01
Rot. Bonds5

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 30473938) has the molecular formula C18H15ClF3NO2S2 and a molecular weight of 433.90 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID30473938
Molecular FormulaC18H15ClF3NO2S2
Molecular Weight433.90 g/mol
Exact Mass433.02
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C18H15ClF3NO2S2/c19-13-5-6-15(25-10-18(20,21)22)14(9-13)23-16(24)11-1-3-12(4-2-11)17-26-7-8-27-17/h1-6,9,17H,7-8,10H2,(H,23,24)
InChIKeyHMTJSIDFTLGGAN-UHFFFAOYSA-N
XLogP6.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
N-(5-chloro-2-methylphenyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8502374
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 37175840
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
CID 37175499
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 134027334
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-difluorobenzamide
CID 134027237
4-bromo-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 1247533
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 37175902
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methylphenyl)acetamide
CID 30473976
2-(4-chlorophenoxy)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134027239
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide (CID 30473938) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide is O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is HMTJSIDFTLGGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO2S2/c19-13-5-6-15(25-10-18(20,21)22)14(9-13)23-16(24)11-1-3-12(4-2-11)17-26-7-8-27-17/h1-6,9,17H,7-8,10H2,(H,23,24).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 433.90 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 30473938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).