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

C36H38Cl3F3N2O4S — CID 58696248

IUPAC(4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate
SMILESCN(C[C@](CCCC1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1ccc(Cl)cc1)C(=O)CC(F)(F)F
InChIInChI=1S/C36H38Cl3F3N2O4S/c1-43(32(45)21-36(40,41)42)23-34(26-9-14-30(38)31(39)20-26,44(2)33(46)48-28-12-10-27(37)11-13-28)17-5-6-24-15-18-35(19-16-24)29-8-4-3-7-25(29)22-49(35)47/h3-4,7-14,20,24H,5-6,15-19,21-23H2,1-2H3/t24?,34-,35?,49?/m1/s1
InChIKeyPJUGDERAYMIAEA-GZHHKWRMSA-N
MW758.13 g/mol
LogP9.90
Rot. Bonds10

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

(4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate (PubChem CID 58696248) has the molecular formula C36H38Cl3F3N2O4S and a molecular weight of 758.13 g/mol. Its IUPAC name is (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate
PubChem CID58696248
Molecular FormulaC36H38Cl3F3N2O4S
Molecular Weight758.13 g/mol
Exact Mass756.16
IUPAC Name(4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate
SMILESCN(C[C@](CCCC1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1ccc(Cl)cc1)C(=O)CC(F)(F)F
InChIInChI=1S/C36H38Cl3F3N2O4S/c1-43(32(45)21-36(40,41)42)23-34(26-9-14-30(38)31(39)20-26,44(2)33(46)48-28-12-10-27(37)11-13-28)17-5-6-24-15-18-35(19-16-24)29-8-4-3-7-25(29)22-49(35)47/h3-4,7-14,20,24H,5-6,15-19,21-23H2,1-2H3/t24?,34-,35?,49?/m1/s1
InChIKeyPJUGDERAYMIAEA-GZHHKWRMSA-N
XLogP9.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.13
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

CID 58696268
CID 58696268
CID 58696276
CID 58696276
CID 58696279
CID 58696279
CID 58696282
CID 58696282
CID 58696300
CID 58696300
CID 58696305
CID 58696305
CID 58696311
CID 58696311
CID 58696319
CID 58696319
CID 58696363
CID 58696363
CID 58696383
CID 58696383
CID 89318584
CID 89318584
CID 89318585
CID 89318585

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The IUPAC name of (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate (CID 58696248) is (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The canonical SMILES for (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate is CN(C[C@](CCCC1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1ccc(Cl)cc1)C(=O)CC(F)(F)F.
What is the InChIKey of (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The InChIKey is PJUGDERAYMIAEA-GZHHKWRMSA-N. The full InChI is InChI=1S/C36H38Cl3F3N2O4S/c1-43(32(45)21-36(40,41)42)23-34(26-9-14-30(38)31(39)20-26,44(2)33(46)48-28-12-10-27(37)11-13-28)17-5-6-24-15-18-35(19-16-24)29-8-4-3-7-25(29)22-49(35)47/h3-4,7-14,20,24H,5-6,15-19,21-23H2,1-2H3/t24?,34-,35?,49?/m1/s1.
What are the key properties of (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate?
(4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate has a molecular weight of 758.13 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-cyclohexane]-1'-yl)pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).