(3,4-difluorophenyl) 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

C35H36Cl2F5N3O4S — CID 58696363

IUPAC(3,4-difluorophenyl) 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)Oc1ccc(F)c(F)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C35H36Cl2F5N3O4S/c1-43(31(46)20-35(40,41)42)22-33(24-8-10-27(36)28(37)18-24,44(2)32(47)49-25-9-11-29(38)30(39)19-25)12-5-15-45-16-13-34(14-17-45)26-7-4-3-6-23(26)21-50(34)48/h3-4,6-11,18-19H,5,12-17,20-22H2,1-2H3/t33-,50?/m1/s1
InChIKeyCBQLHRREHHGPFD-ORJIMICSSA-N
MW760.65 g/mol
LogP8.04
Rot. Bonds10

About (3,4-difluorophenyl) 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

(3,4-difluorophenyl) 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 58696363) has the molecular formula C35H36Cl2F5N3O4S and a molecular weight of 760.65 g/mol. Its IUPAC name is (3,4-difluorophenyl) 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(3,4-difluorophenyl) 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 CID58696363
Molecular FormulaC35H36Cl2F5N3O4S
Molecular Weight760.65 g/mol
Exact Mass759.17
IUPAC Name(3,4-difluorophenyl) 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)Oc1ccc(F)c(F)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C35H36Cl2F5N3O4S/c1-43(31(46)20-35(40,41)42)22-33(24-8-10-27(36)28(37)18-24,44(2)32(47)49-25-9-11-29(38)30(39)19-25)12-5-15-45-16-13-34(14-17-45)26-7-4-3-6-23(26)21-50(34)48/h3-4,6-11,18-19H,5,12-17,20-22H2,1-2H3/t33-,50?/m1/s1
InChIKeyCBQLHRREHHGPFD-ORJIMICSSA-N
XLogP8.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.65
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 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 58696363) is (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 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)Oc1ccc(F)c(F)c1)C(=O)CC(F)(F)F.
What is the InChIKey of (3,4-difluorophenyl) 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 CBQLHRREHHGPFD-ORJIMICSSA-N. The full InChI is InChI=1S/C35H36Cl2F5N3O4S/c1-43(31(46)20-35(40,41)42)22-33(24-8-10-27(36)28(37)18-24,44(2)32(47)49-25-9-11-29(38)30(39)19-25)12-5-15-45-16-13-34(14-17-45)26-7-4-3-6-23(26)21-50(34)48/h3-4,6-11,18-19H,5,12-17,20-22H2,1-2H3/t33-,50?/m1/s1.
What are the key properties of (3,4-difluorophenyl) 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?
(3,4-difluorophenyl) 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 760.65 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 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 58696363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).