(3-fluorophenyl) 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

C36H38Cl2F4N2O4S — CID 58696305

IUPAC(3-fluorophenyl) 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)Oc1cccc(F)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C36H38Cl2F4N2O4S/c1-43(32(45)21-36(40,41)42)23-34(26-12-13-30(37)31(38)19-26,44(2)33(46)48-28-10-5-9-27(39)20-28)16-6-7-24-14-17-35(18-15-24)29-11-4-3-8-25(29)22-49(35)47/h3-5,8-13,19-20,24H,6-7,14-18,21-23H2,1-2H3/t24?,34-,35?,49?/m1/s1
InChIKeyMMZDVFGPYXJCEB-GZHHKWRMSA-N
MW741.68 g/mol
LogP9.39
Rot. Bonds10

About (3-fluorophenyl) 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

(3-fluorophenyl) 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 58696305) has the molecular formula C36H38Cl2F4N2O4S and a molecular weight of 741.68 g/mol. Its IUPAC name is (3-fluorophenyl) 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(3-fluorophenyl) 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 CID58696305
Molecular FormulaC36H38Cl2F4N2O4S
Molecular Weight741.68 g/mol
Exact Mass740.19
IUPAC Name(3-fluorophenyl) 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)Oc1cccc(F)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C36H38Cl2F4N2O4S/c1-43(32(45)21-36(40,41)42)23-34(26-12-13-30(37)31(38)19-26,44(2)33(46)48-28-10-5-9-27(39)20-28)16-6-7-24-14-17-35(18-15-24)29-11-4-3-8-25(29)22-49(35)47/h3-5,8-13,19-20,24H,6-7,14-18,21-23H2,1-2H3/t24?,34-,35?,49?/m1/s1
InChIKeyMMZDVFGPYXJCEB-GZHHKWRMSA-N
XLogP9.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.68
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-fluorophenyl) 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 (3-fluorophenyl) 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 (3-fluorophenyl) 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 58696305) is (3-fluorophenyl) 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 (3-fluorophenyl) 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 (3-fluorophenyl) 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)Oc1cccc(F)c1)C(=O)CC(F)(F)F.
What is the InChIKey of (3-fluorophenyl) 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 MMZDVFGPYXJCEB-GZHHKWRMSA-N. The full InChI is InChI=1S/C36H38Cl2F4N2O4S/c1-43(32(45)21-36(40,41)42)23-34(26-12-13-30(37)31(38)19-26,44(2)33(46)48-28-10-5-9-27(39)20-28)16-6-7-24-14-17-35(18-15-24)29-11-4-3-8-25(29)22-49(35)47/h3-5,8-13,19-20,24H,6-7,14-18,21-23H2,1-2H3/t24?,34-,35?,49?/m1/s1.
What are the key properties of (3-fluorophenyl) 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?
(3-fluorophenyl) 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 741.68 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 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 58696305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).