(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate

C36H40Cl2F3N3O5S — CID 58696311

About (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate

(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate (PubChem CID 58696311) has the molecular formula C36H40Cl2F3N3O5S and a molecular weight of 754.70 g/mol. Its IUPAC name is (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate
• PubChem CID: 58696311
• Molecular Formula: C36H40Cl2F3N3O5S
• Molecular Weight: 754.70 g/mol
• Exact Mass: 753.20
• IUPAC Name: (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate
• SMILES: COc1cccc(OC(=O)N(C)[C@](CCCN2CCC3(CC2)c2ccccc2CS3=O)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C36H40Cl2F3N3O5S/c1-42(32(45)22-36(39,40)41)24-34(26-12-13-30(37)31(38)20-26,43(2)33(46)49-28-10-6-9-27(21-28)48-3)14-7-17-44-18-15-35(16-19-44)29-11-5-4-8-25(29)23-50(35)47/h4-6,8-13,20-21H,7,14-19,22-24H2,1-3H3/t34-,50?/m1/s1
• InChIKey: KBFGTQGWNFMIJM-YEGVHWALSA-N
• XLogP: 7.77
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.70
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?

The IUPAC name of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate (CID 58696311) is (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?

The canonical SMILES for (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate is COc1cccc(OC(=O)N(C)[C@](CCCN2CCC3(CC2)c2ccccc2CS3=O)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?

The InChIKey is KBFGTQGWNFMIJM-YEGVHWALSA-N. The full InChI is InChI=1S/C36H40Cl2F3N3O5S/c1-42(32(45)22-36(39,40)41)24-34(26-12-13-30(37)31(38)20-26,43(2)33(46)49-28-10-6-9-27(21-28)48-3)14-7-17-44-18-15-35(16-19-44)29-11-5-4-8-25(29)23-50(35)47/h4-6,8-13,20-21H,7,14-19,22-24H2,1-3H3/t34-,50?/m1/s1.

What are the key properties of (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?

(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate has a molecular weight of 754.70 g/mol, XLogP of 7.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).