(3-fluorophenyl) 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

C35H37Cl2F4N3O4S — CID 58696319

IUPAC(3-fluorophenyl) 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(F)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C35H37Cl2F4N3O4S/c1-42(31(45)21-35(39,40)41)23-33(25-11-12-29(36)30(37)19-25,43(2)32(46)48-27-9-5-8-26(38)20-27)13-6-16-44-17-14-34(15-18-44)28-10-4-3-7-24(28)22-49(34)47/h3-5,7-12,19-20H,6,13-18,21-23H2,1-2H3/t33-,49?/m1/s1
InChIKeyXNUUFCZKQXTEPI-WLFONZBQSA-N
MW742.66 g/mol
LogP7.90
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'-piperidine]-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'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate (PubChem CID 58696319) has the molecular formula C35H37Cl2F4N3O4S and a molecular weight of 742.66 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'-piperidine]-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'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate
PubChem CID58696319
Molecular FormulaC35H37Cl2F4N3O4S
Molecular Weight742.66 g/mol
Exact Mass741.18
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'-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(F)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C35H37Cl2F4N3O4S/c1-42(31(45)21-35(39,40)41)23-33(25-11-12-29(36)30(37)19-25,43(2)32(46)48-27-9-5-8-26(38)20-27)13-6-16-44-17-14-34(15-18-44)28-10-4-3-7-24(28)22-49(34)47/h3-5,7-12,19-20H,6,13-18,21-23H2,1-2H3/t33-,49?/m1/s1
InChIKeyXNUUFCZKQXTEPI-WLFONZBQSA-N
XLogP7.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.66
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-fluorophenyl) 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-fluorophenyl) 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-fluorophenyl) 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 58696319) is (3-fluorophenyl) 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-fluorophenyl) 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-fluorophenyl) 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(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'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate?
The InChIKey is XNUUFCZKQXTEPI-WLFONZBQSA-N. The full InChI is InChI=1S/C35H37Cl2F4N3O4S/c1-42(31(45)21-35(39,40)41)23-33(25-11-12-29(36)30(37)19-25,43(2)32(46)48-27-9-5-8-26(38)20-27)13-6-16-44-17-14-34(15-18-44)28-10-4-3-7-24(28)22-49(34)47/h3-5,7-12,19-20H,6,13-18,21-23H2,1-2H3/t33-,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'-piperidine]-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'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate has a molecular weight of 742.66 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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'-piperidine]-1'-yl)pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).