[(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate

C26H25ClF8N4OS — CID 167067536

IUPAC[(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate
SMILESC=C(S/C(=N\C)c1ccc(Cl)c(C(=O)NC2(C#N)CC2)c1)/C(NCCC)=C(C(=C\C)/C(F)(F)C(F)(F)F)\C(F)(F)F
InChIInChI=1S/C26H25ClF8N4OS/c1-5-11-38-20(19(25(30,31)32)17(6-2)24(28,29)26(33,34)35)14(3)41-22(37-4)15-7-8-18(27)16(12-15)21(40)39-23(13-36)9-10-23/h6-8,12,38H,3,5,9-11H2,1-2,4H3,(H,39,40)/b17-6+,20-19+,37-22-
InChIKeyTZDHIZPNTCSLNA-HDZKIJBSSA-N
MW629.02 g/mol
LogP7.71
Rot. Bonds10

About [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate

[(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate (PubChem CID 167067536) has the molecular formula C26H25ClF8N4OS and a molecular weight of 629.02 g/mol. Its IUPAC name is [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate.

Molecular Properties

Compound Name[(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate
PubChem CID167067536
Molecular FormulaC26H25ClF8N4OS
Molecular Weight629.02 g/mol
Exact Mass628.13
IUPAC Name[(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate
SMILESC=C(S/C(=N\C)c1ccc(Cl)c(C(=O)NC2(C#N)CC2)c1)/C(NCCC)=C(C(=C\C)/C(F)(F)C(F)(F)F)\C(F)(F)F
InChIInChI=1S/C26H25ClF8N4OS/c1-5-11-38-20(19(25(30,31)32)17(6-2)24(28,29)26(33,34)35)14(3)41-22(37-4)15-7-8-18(27)16(12-15)21(40)39-23(13-36)9-10-23/h6-8,12,38H,3,5,9-11H2,1-2,4H3,(H,39,40)/b17-6+,20-19+,37-22-
InChIKeyTZDHIZPNTCSLNA-HDZKIJBSSA-N
XLogP7.71
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.02
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate?
The IUPAC name of [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate (CID 167067536) is [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate.
What is the SMILES notation for [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate?
The canonical SMILES for [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate is C=C(S/C(=N\C)c1ccc(Cl)c(C(=O)NC2(C#N)CC2)c1)/C(NCCC)=C(C(=C\C)/C(F)(F)C(F)(F)F)\C(F)(F)F.
What is the InChIKey of [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate?
The InChIKey is TZDHIZPNTCSLNA-HDZKIJBSSA-N. The full InChI is InChI=1S/C26H25ClF8N4OS/c1-5-11-38-20(19(25(30,31)32)17(6-2)24(28,29)26(33,34)35)14(3)41-22(37-4)15-7-8-18(27)16(12-15)21(40)39-23(13-36)9-10-23/h6-8,12,38H,3,5,9-11H2,1-2,4H3,(H,39,40)/b17-6+,20-19+,37-22-.
What are the key properties of [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate?
[(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate has a molecular weight of 629.02 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-5-(1,1,2,2,2-pentafluoroethyl)-3-(propylamino)-4-(trifluoromethyl)hepta-1,3,5-trien-2-yl] 4-chloro-3-[(1-cyanocyclopropyl)carbamoyl]-N-methylbenzenecarboximidothioate is sourced from PubChem (CID 167067536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).