1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide

C31H31Cl2F7N6O2 — CID 72548542

IUPAC1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide
SMILESC[C@@H]1CC(C)(C)c2c(F)ccc(NC(=O)c3cn(C)nc3C(F)F)c21.FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20F3N3O.C13H11Cl2F4N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21;14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h5-6,8-9,16H,7H2,1-4H3,(H,22,25);1-3,6-8,12H,4-5H2/t9-;/m1./s1
InChIKeyNISOUWSFRXPQBY-SBSPUUFOSA-N
MW723.52 g/mol
LogP8.78
Rot. Bonds10

About 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide

1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 72548542) has the molecular formula C31H31Cl2F7N6O2 and a molecular weight of 723.52 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID72548542
Molecular FormulaC31H31Cl2F7N6O2
Molecular Weight723.52 g/mol
Exact Mass722.18
IUPAC Name1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide
SMILESC[C@@H]1CC(C)(C)c2c(F)ccc(NC(=O)c3cn(C)nc3C(F)F)c21.FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20F3N3O.C13H11Cl2F4N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21;14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h5-6,8-9,16H,7H2,1-4H3,(H,22,25);1-3,6-8,12H,4-5H2/t9-;/m1./s1
InChIKeyNISOUWSFRXPQBY-SBSPUUFOSA-N
XLogP8.78
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.52
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide 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 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide (CID 72548542) is 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide is C[C@@H]1CC(C)(C)c2c(F)ccc(NC(=O)c3cn(C)nc3C(F)F)c21.FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NISOUWSFRXPQBY-SBSPUUFOSA-N. The full InChI is InChI=1S/C18H20F3N3O.C13H11Cl2F4N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21;14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h5-6,8-9,16H,7H2,1-4H3,(H,22,25);1-3,6-8,12H,4-5H2/t9-;/m1./s1.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 723.52 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole;3-(difluoromethyl)-N-[(3R)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 72548542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).