N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide

C37H41Cl2F3N4O4S — CID 71156210

About N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide

N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide (PubChem CID 71156210) has the molecular formula C37H41Cl2F3N4O4S and a molecular weight of 765.73 g/mol. Its IUPAC name is N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide.

Molecular Properties

• Compound Name: N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide
• PubChem CID: 71156210
• Molecular Formula: C37H41Cl2F3N4O4S
• Molecular Weight: 765.73 g/mol
• Exact Mass: 764.22
• IUPAC Name: N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide
• SMILES: CCN(C(=O)C(=O)N(C)[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(CN(C)C(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1)c1ccccc1
• InChI: InChI=1S/C37H41Cl2F3N4O4S/c1-4-46(28-11-6-5-7-12-28)34(49)33(48)44(3)35(27-14-15-30(38)31(39)22-27,25-43(2)32(47)23-37(40,41)42)16-19-45-20-17-36(18-21-45)29-13-9-8-10-26(29)24-51(36)50/h5-15,22H,4,16-21,23-25H2,1-3H3/t35-,51?/m1/s1
• InChIKey: YWKRDMNTDCZZPD-NUNVOQDLSA-N
• XLogP: 6.75
• TPSA: 81.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.73
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide?

The IUPAC name of N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide (CID 71156210) is N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide.

What is the SMILES notation for N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide?

The canonical SMILES for N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide is CCN(C(=O)C(=O)N(C)[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(CN(C)C(=O)CC(F)(F)F)c1ccc(Cl)c(Cl)c1)c1ccccc1.

What is the InChIKey of N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide?

The InChIKey is YWKRDMNTDCZZPD-NUNVOQDLSA-N. The full InChI is InChI=1S/C37H41Cl2F3N4O4S/c1-4-46(28-11-6-5-7-12-28)34(49)33(48)44(3)35(27-14-15-30(38)31(39)22-27,25-43(2)32(47)23-37(40,41)42)16-19-45-20-17-36(18-21-45)29-13-9-8-10-26(29)24-51(36)50/h5-15,22H,4,16-21,23-25H2,1-3H3/t35-,51?/m1/s1.

What are the key properties of N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide?

N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide has a molecular weight of 765.73 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-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'-ethyl-N-methyl-N'-phenyloxamide is sourced from PubChem (CID 71156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).