[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate

C23H20Cl3F3N4O4 — CID 158829365

IUPAC[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate
SMILESNC(=O)OCC(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H20Cl3F3N4O4/c24-15-6-4-13(5-7-15)20-31-33(22(36)32(20)9-8-23(27,28)29)11-16(34)10-14(12-37-21(30)35)17-2-1-3-18(25)19(17)26/h1-7,14H,8-12H2,(H2,30,35)
InChIKeyIWVVDZCBBHCXHO-UHFFFAOYSA-N
MW579.79 g/mol
LogP5.46
Rot. Bonds10

About [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate

[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate (PubChem CID 158829365) has the molecular formula C23H20Cl3F3N4O4 and a molecular weight of 579.79 g/mol. Its IUPAC name is [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate.

Molecular Properties

Compound Name[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate
PubChem CID158829365
Molecular FormulaC23H20Cl3F3N4O4
Molecular Weight579.79 g/mol
Exact Mass578.05
IUPAC Name[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate
SMILESNC(=O)OCC(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H20Cl3F3N4O4/c24-15-6-4-13(5-7-15)20-31-33(22(36)32(20)9-8-23(27,28)29)11-16(34)10-14(12-37-21(30)35)17-2-1-3-18(25)19(17)26/h1-7,14H,8-12H2,(H2,30,35)
InChIKeyIWVVDZCBBHCXHO-UHFFFAOYSA-N
XLogP5.46
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate?
The IUPAC name of [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate (CID 158829365) is [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate.
What is the SMILES notation for [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate?
The canonical SMILES for [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate is NC(=O)OCC(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1cccc(Cl)c1Cl.
What is the InChIKey of [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate?
The InChIKey is IWVVDZCBBHCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F3N4O4/c24-15-6-4-13(5-7-15)20-31-33(22(36)32(20)9-8-23(27,28)29)11-16(34)10-14(12-37-21(30)35)17-2-1-3-18(25)19(17)26/h1-7,14H,8-12H2,(H2,30,35).
What are the key properties of [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate?
[5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate has a molecular weight of 579.79 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentyl] carbamate is sourced from PubChem (CID 158829365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).