N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride

C36H40Cl3F3N4O4S — CID 159767019

IUPACN'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride
SMILESCN(CC(CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)N(C)c1ccccc1)C(=O)CC(F)(F)F.Cl
InChIInChI=1S/C36H39Cl2F3N4O4S.ClH/c1-42(31(46)22-36(39,40)41)24-34(26-13-14-29(37)30(38)21-26,44(3)33(48)32(47)43(2)27-10-5-4-6-11-27)15-18-45-19-16-35(17-20-45)28-12-8-7-9-25(28)23-50(35)49;/h4-14,21H,15-20,22-24H2,1-3H3;1H
InChIKeyUGPCXEGQPXJCEM-UHFFFAOYSA-N
MW788.16 g/mol
LogP6.79
Rot. Bonds9

About N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride

N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride (PubChem CID 159767019) has the molecular formula C36H40Cl3F3N4O4S and a molecular weight of 788.16 g/mol. Its IUPAC name is N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride.

Molecular Properties

Compound NameN'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride
PubChem CID159767019
Molecular FormulaC36H40Cl3F3N4O4S
Molecular Weight788.16 g/mol
Exact Mass786.18
IUPAC NameN'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride
SMILESCN(CC(CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)N(C)c1ccccc1)C(=O)CC(F)(F)F.Cl
InChIInChI=1S/C36H39Cl2F3N4O4S.ClH/c1-42(31(46)22-36(39,40)41)24-34(26-13-14-29(37)30(38)21-26,44(3)33(48)32(47)43(2)27-10-5-4-6-11-27)15-18-45-19-16-35(17-20-45)28-12-8-7-9-25(28)23-50(35)49;/h4-14,21H,15-20,22-24H2,1-3H3;1H
InChIKeyUGPCXEGQPXJCEM-UHFFFAOYSA-N
XLogP6.79
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.16
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride?
The IUPAC name of N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride (CID 159767019) is N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride.
What is the SMILES notation for N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride?
The canonical SMILES for N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride is CN(CC(CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C(=O)N(C)c1ccccc1)C(=O)CC(F)(F)F.Cl.
What is the InChIKey of N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride?
The InChIKey is UGPCXEGQPXJCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2F3N4O4S.ClH/c1-42(31(46)22-36(39,40)41)24-34(26-13-14-29(37)30(38)21-26,44(3)33(48)32(47)43(2)27-10-5-4-6-11-27)15-18-45-19-16-35(17-20-45)28-12-8-7-9-25(28)23-50(35)49;/h4-14,21H,15-20,22-24H2,1-3H3;1H.
What are the key properties of N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride?
N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride has a molecular weight of 788.16 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-2-yl]-N,N'-dimethyl-N-phenyloxamide;hydrochloride is sourced from PubChem (CID 159767019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).