(2,3-dichlorophenyl) 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

C35H36Cl4F3N3O4S — CID 58696282

IUPAC(2,3-dichlorophenyl) 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
SMILESCN(C[C@](CCCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1cccc(Cl)c1Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C35H36Cl4F3N3O4S/c1-43(30(46)20-35(40,41)42)22-33(24-11-12-26(36)28(38)19-24,44(2)32(47)49-29-10-5-9-27(37)31(29)39)13-6-16-45-17-14-34(15-18-45)25-8-4-3-7-23(25)21-50(34)48/h3-5,7-12,19H,6,13-18,20-22H2,1-2H3/t33-,50?/m1/s1
InChIKeyKKUQKESFKSVOOO-ORJIMICSSA-N
MW793.56 g/mol
LogP9.07
Rot. Bonds10

About (2,3-dichlorophenyl) 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

(2,3-dichlorophenyl) 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 58696282) has the molecular formula C35H36Cl4F3N3O4S and a molecular weight of 793.56 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 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(2,3-dichlorophenyl) 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 CID58696282
Molecular FormulaC35H36Cl4F3N3O4S
Molecular Weight793.56 g/mol
Exact Mass791.11
IUPAC Name(2,3-dichlorophenyl) 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
SMILESCN(C[C@](CCCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1cccc(Cl)c1Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C35H36Cl4F3N3O4S/c1-43(30(46)20-35(40,41)42)22-33(24-11-12-26(36)28(38)19-24,44(2)32(47)49-29-10-5-9-27(37)31(29)39)13-6-16-45-17-14-34(15-18-45)25-8-4-3-7-23(25)21-50(34)48/h3-5,7-12,19H,6,13-18,20-22H2,1-2H3/t33-,50?/m1/s1
InChIKeyKKUQKESFKSVOOO-ORJIMICSSA-N
XLogP9.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.56
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,3-dichlorophenyl) 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 (2,3-dichlorophenyl) 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 (2,3-dichlorophenyl) 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 58696282) is (2,3-dichlorophenyl) 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 (2,3-dichlorophenyl) 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 (2,3-dichlorophenyl) 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 CN(C[C@](CCCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)Oc1cccc(Cl)c1Cl)C(=O)CC(F)(F)F.
What is the InChIKey of (2,3-dichlorophenyl) 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 KKUQKESFKSVOOO-ORJIMICSSA-N. The full InChI is InChI=1S/C35H36Cl4F3N3O4S/c1-43(30(46)20-35(40,41)42)22-33(24-11-12-26(36)28(38)19-24,44(2)32(47)49-29-10-5-9-27(37)31(29)39)13-6-16-45-17-14-34(15-18-45)25-8-4-3-7-23(25)21-50(34)48/h3-5,7-12,19H,6,13-18,20-22H2,1-2H3/t33-,50?/m1/s1.
What are the key properties of (2,3-dichlorophenyl) 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?
(2,3-dichlorophenyl) 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 793.56 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 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 58696282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).