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

C34H36Cl2F3N3O4S — CID 58696383

IUPACphenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)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)Oc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C34H36Cl2F3N3O4S/c1-40(30(43)34(37,38)39)23-32(25-13-14-28(35)29(36)21-25,41(2)31(44)46-26-10-4-3-5-11-26)15-8-18-42-19-16-33(17-20-42)27-12-7-6-9-24(27)22-47(33)45/h3-7,9-14,21H,8,15-20,22-23H2,1-2H3/t32-,47?/m1/s1
InChIKeyMVSJWSVKLGSCTL-HYIXOJOMSA-N
MW710.65 g/mol
LogP7.37
Rot. Bonds9

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

phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate (PubChem CID 58696383) has the molecular formula C34H36Cl2F3N3O4S and a molecular weight of 710.65 g/mol. Its IUPAC name is phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate
PubChem CID58696383
Molecular FormulaC34H36Cl2F3N3O4S
Molecular Weight710.65 g/mol
Exact Mass709.18
IUPAC Namephenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)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)Oc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C34H36Cl2F3N3O4S/c1-40(30(43)34(37,38)39)23-32(25-13-14-28(35)29(36)21-25,41(2)31(44)46-26-10-4-3-5-11-26)15-8-18-42-19-16-33(17-20-42)27-12-7-6-9-24(27)22-47(33)45/h3-7,9-14,21H,8,15-20,22-23H2,1-2H3/t32-,47?/m1/s1
InChIKeyMVSJWSVKLGSCTL-HYIXOJOMSA-N
XLogP7.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.65
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)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 phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The IUPAC name of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate (CID 58696383) is phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)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)Oc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The InChIKey is MVSJWSVKLGSCTL-HYIXOJOMSA-N. The full InChI is InChI=1S/C34H36Cl2F3N3O4S/c1-40(30(43)34(37,38)39)23-32(25-13-14-28(35)29(36)21-25,41(2)31(44)46-26-10-4-3-5-11-26)15-8-18-42-19-16-33(17-20-42)27-12-7-6-9-24(27)22-47(33)45/h3-7,9-14,21H,8,15-20,22-23H2,1-2H3/t32-,47?/m1/s1.
What are the key properties of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?
phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate has a molecular weight of 710.65 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-5-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).