N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide

C35H36Cl3F3N4O4S — CID 87858289

IUPACN-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide
SMILESCN(CC(c1ccc(Cl)c(Cl)c1)([C@@H](CO)N1CCC2(CC1)SCc1ccccc12)N(C)C(=O)C(=O)Nc1ccccc1Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C35H36Cl3F3N4O4S/c1-43(30(47)18-35(39,40)41)21-34(23-11-12-25(36)27(38)17-23,44(2)32(49)31(48)42-28-10-6-5-9-26(28)37)29(19-46)45-15-13-33(14-16-45)24-8-4-3-7-22(24)20-50-33/h3-12,17,29,46H,13-16,18-21H2,1-2H3,(H,42,48)/t29-,34?/m1/s1
InChIKeyMXHDORWJZUGPTD-QMUARQKKSA-N
MW772.12 g/mol
LogP6.95
Rot. Bonds9

About N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide

N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide (PubChem CID 87858289) has the molecular formula C35H36Cl3F3N4O4S and a molecular weight of 772.12 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide
PubChem CID87858289
Molecular FormulaC35H36Cl3F3N4O4S
Molecular Weight772.12 g/mol
Exact Mass770.15
IUPAC NameN-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide
SMILESCN(CC(c1ccc(Cl)c(Cl)c1)([C@@H](CO)N1CCC2(CC1)SCc1ccccc12)N(C)C(=O)C(=O)Nc1ccccc1Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C35H36Cl3F3N4O4S/c1-43(30(47)18-35(39,40)41)21-34(23-11-12-25(36)27(38)17-23,44(2)32(49)31(48)42-28-10-6-5-9-26(28)37)29(19-46)45-15-13-33(14-16-45)24-8-4-3-7-22(24)20-50-33/h3-12,17,29,46H,13-16,18-21H2,1-2H3,(H,42,48)/t29-,34?/m1/s1
InChIKeyMXHDORWJZUGPTD-QMUARQKKSA-N
XLogP6.95
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.12
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide 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 N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide?
The IUPAC name of N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide (CID 87858289) is N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide is CN(CC(c1ccc(Cl)c(Cl)c1)([C@@H](CO)N1CCC2(CC1)SCc1ccccc12)N(C)C(=O)C(=O)Nc1ccccc1Cl)C(=O)CC(F)(F)F.
What is the InChIKey of N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide?
The InChIKey is MXHDORWJZUGPTD-QMUARQKKSA-N. The full InChI is InChI=1S/C35H36Cl3F3N4O4S/c1-43(30(47)18-35(39,40)41)21-34(23-11-12-25(36)27(38)17-23,44(2)32(49)31(48)42-28-10-6-5-9-26(28)37)29(19-46)45-15-13-33(14-16-45)24-8-4-3-7-22(24)20-50-33/h3-12,17,29,46H,13-16,18-21H2,1-2H3,(H,42,48)/t29-,34?/m1/s1.
What are the key properties of N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide?
N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide has a molecular weight of 772.12 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-[(3S)-2-(3,4-dichlorophenyl)-4-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]-3-spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-ylbutan-2-yl]-N'-methyloxamide is sourced from PubChem (CID 87858289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).