phenyl 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

C36H39Cl2F3N2O4S — CID 58696279

IUPACphenyl 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)Oc1ccccc1)C(=O)CC(F)(F)F
InChIInChI=1S/C36H39Cl2F3N2O4S/c1-42(32(44)22-36(39,40)41)24-34(27-14-15-30(37)31(38)21-27,43(2)33(45)47-28-11-4-3-5-12-28)18-8-9-25-16-19-35(20-17-25)29-13-7-6-10-26(29)23-48(35)46/h3-7,10-15,21,25H,8-9,16-20,22-24H2,1-2H3/t25?,34-,35?,48?/m1/s1
InChIKeySIKQJPNKJAXHFW-FTGCNNOSSA-N
MW723.69 g/mol
LogP9.25
Rot. Bonds10

About phenyl 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

phenyl 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 58696279) has the molecular formula C36H39Cl2F3N2O4S and a molecular weight of 723.69 g/mol. Its IUPAC name is phenyl 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 Namephenyl 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 CID58696279
Molecular FormulaC36H39Cl2F3N2O4S
Molecular Weight723.69 g/mol
Exact Mass722.20
IUPAC Namephenyl 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)Oc1ccccc1)C(=O)CC(F)(F)F
InChIInChI=1S/C36H39Cl2F3N2O4S/c1-42(32(44)22-36(39,40)41)24-34(27-14-15-30(37)31(38)21-27,43(2)33(45)47-28-11-4-3-5-12-28)18-8-9-25-16-19-35(20-17-25)29-13-7-6-10-26(29)23-48(35)46/h3-7,10-15,21,25H,8-9,16-20,22-24H2,1-2H3/t25?,34-,35?,48?/m1/s1
InChIKeySIKQJPNKJAXHFW-FTGCNNOSSA-N
XLogP9.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.69
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl 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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Frequently Asked Questions

What is the IUPAC name of phenyl 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 phenyl 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 58696279) is phenyl 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 phenyl 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 phenyl 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)Oc1ccccc1)C(=O)CC(F)(F)F.
What is the InChIKey of phenyl 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 SIKQJPNKJAXHFW-FTGCNNOSSA-N. The full InChI is InChI=1S/C36H39Cl2F3N2O4S/c1-42(32(44)22-36(39,40)41)24-34(27-14-15-30(37)31(38)21-27,43(2)33(45)47-28-11-4-3-5-12-28)18-8-9-25-16-19-35(20-17-25)29-13-7-6-10-26(29)23-48(35)46/h3-7,10-15,21,25H,8-9,16-20,22-24H2,1-2H3/t25?,34-,35?,48?/m1/s1.
What are the key properties of phenyl 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?
phenyl 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 723.69 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 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 58696279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).