(4-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 89318585

IUPAC(4-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
SMILESCOc1ccc(OC(=O)N(C)[C@](CCCN2CCC3(CC2)c2ccccc2CS3=O)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C36H40Cl2F3N3O5S/c1-42(32(45)22-36(39,40)41)24-34(26-9-14-30(37)31(38)21-26,43(2)33(46)49-28-12-10-27(48-3)11-13-28)15-6-18-44-19-16-35(17-20-44)29-8-5-4-7-25(29)23-50(35)47/h4-5,7-14,21H,6,15-20,22-24H2,1-3H3/t34-,50?/m1/s1
InChIKeyCCPKRWPEVYCLIM-YEGVHWALSA-N
MW754.70 g/mol
LogP7.77
Rot. Bonds11

About (4-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

(4-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 89318585) has the molecular formula C36H40Cl2F3N3O5S and a molecular weight of 754.70 g/mol. Its IUPAC name is (4-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(4-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 CID89318585
Molecular FormulaC36H40Cl2F3N3O5S
Molecular Weight754.70 g/mol
Exact Mass753.20
IUPAC Name(4-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
SMILESCOc1ccc(OC(=O)N(C)[C@](CCCN2CCC3(CC2)c2ccccc2CS3=O)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C36H40Cl2F3N3O5S/c1-42(32(45)22-36(39,40)41)24-34(26-9-14-30(37)31(38)21-26,43(2)33(46)49-28-12-10-27(48-3)11-13-28)15-6-18-44-19-16-35(17-20-44)29-8-5-4-7-25(29)23-50(35)47/h4-5,7-14,21H,6,15-20,22-24H2,1-3H3/t34-,50?/m1/s1
InChIKeyCCPKRWPEVYCLIM-YEGVHWALSA-N
XLogP7.77
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-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 (4-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 89318585) is (4-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 (4-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 (4-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 COc1ccc(OC(=O)N(C)[C@](CCCN2CCC3(CC2)c2ccccc2CS3=O)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4-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 CCPKRWPEVYCLIM-YEGVHWALSA-N. The full InChI is InChI=1S/C36H40Cl2F3N3O5S/c1-42(32(45)22-36(39,40)41)24-34(26-9-14-30(37)31(38)21-26,43(2)33(46)49-28-12-10-27(48-3)11-13-28)15-6-18-44-19-16-35(17-20-44)29-8-5-4-7-25(29)23-50(35)47/h4-5,7-14,21H,6,15-20,22-24H2,1-3H3/t34-,50?/m1/s1.
What are the key properties of (4-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?
(4-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 (4-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 89318585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).