5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide

C24H19ClF7N5O2S — CID 118309663

IUPAC5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
SMILESCCn1c(C(=O)NC(c2ccc(F)c(C(F)(F)F)c2)C(F)(F)F)nc2cc(C(=O)NC3(C(N)=S)CC3)c(Cl)cc21
InChIInChI=1S/C24H19ClF7N5O2S/c1-2-37-16-9-13(25)11(19(38)36-22(5-6-22)21(33)40)8-15(16)34-18(37)20(39)35-17(24(30,31)32)10-3-4-14(26)12(7-10)23(27,28)29/h3-4,7-9,17H,2,5-6H2,1H3,(H2,33,40)(H,35,39)(H,36,38)
InChIKeyJGSNXQRQIRHGMC-UHFFFAOYSA-N
MW609.96 g/mol
LogP5.45
Rot. Bonds7

About 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide

5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide (PubChem CID 118309663) has the molecular formula C24H19ClF7N5O2S and a molecular weight of 609.96 g/mol. Its IUPAC name is 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
PubChem CID118309663
Molecular FormulaC24H19ClF7N5O2S
Molecular Weight609.96 g/mol
Exact Mass609.08
IUPAC Name5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
SMILESCCn1c(C(=O)NC(c2ccc(F)c(C(F)(F)F)c2)C(F)(F)F)nc2cc(C(=O)NC3(C(N)=S)CC3)c(Cl)cc21
InChIInChI=1S/C24H19ClF7N5O2S/c1-2-37-16-9-13(25)11(19(38)36-22(5-6-22)21(33)40)8-15(16)34-18(37)20(39)35-17(24(30,31)32)10-3-4-14(26)12(7-10)23(27,28)29/h3-4,7-9,17H,2,5-6H2,1H3,(H2,33,40)(H,35,39)(H,36,38)
InChIKeyJGSNXQRQIRHGMC-UHFFFAOYSA-N
XLogP5.45
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-N-(1-carbamoylcyclohexyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 150453542
6-chloro-5-N-cyclopropyl-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide;6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 159204713
6-chloro-5-N-cyclopropyl-3-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide
CID 86713982
6-chloro-2-[[1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]carbamoyl]-1-ethylindole-5-carboxylic acid
CID 90072228
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-1H-indole-2,5-dicarboxamide
CID 162541480
N-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 115854344
6-chloro-2-N-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]-5-N-(1-cyanocyclopropyl)-1H-indole-2,5-dicarboxamide
CID 88924523
N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
CID 82772161
6-chloro-5-(propan-2-ylcarbamoyl)-1-propylbenzimidazole-2-carboxylic acid
CID 112757027
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-chloro-4-methylbenzamide
CID 106861279
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
CID 79749223

Frequently Asked Questions

What is the IUPAC name of 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
The IUPAC name of 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide (CID 118309663) is 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide is CCn1c(C(=O)NC(c2ccc(F)c(C(F)(F)F)c2)C(F)(F)F)nc2cc(C(=O)NC3(C(N)=S)CC3)c(Cl)cc21.
What is the InChIKey of 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
The InChIKey is JGSNXQRQIRHGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF7N5O2S/c1-2-37-16-9-13(25)11(19(38)36-22(5-6-22)21(33)40)8-15(16)34-18(37)20(39)35-17(24(30,31)32)10-3-4-14(26)12(7-10)23(27,28)29/h3-4,7-9,17H,2,5-6H2,1H3,(H2,33,40)(H,35,39)(H,36,38).
What are the key properties of 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide?
5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide has a molecular weight of 609.96 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-carbamothioylcyclopropyl)-6-chloro-1-ethyl-2-N-[2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzimidazole-2,5-dicarboxamide is sourced from PubChem (CID 118309663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).