[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C32H34ClF4N3O6S — CID 144589466

IUPAC[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCS(=O)(=O)c1cccc([C@@H](CC(=O)Nc2c(F)cccc2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H34ClF4N3O6S/c1-47(43,44)26-6-2-5-22(14-26)27(20-8-11-23(33)12-9-20)15-29(41)40-30-21(4-3-7-28(30)34)10-13-25-16-38-24(17-45-25)18-46-31(42)39-19-32(35,36)37/h2-9,11-12,14,24-25,27,38H,10,13,15-19H2,1H3,(H,39,42)(H,40,41)/t24-,25+,27-/m0/s1
InChIKeyWNDLRHIHVSPTLX-WEWMWRJBSA-N
MW700.15 g/mol
LogP5.62
Rot. Bonds12

About [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 144589466) has the molecular formula C32H34ClF4N3O6S and a molecular weight of 700.15 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID144589466
Molecular FormulaC32H34ClF4N3O6S
Molecular Weight700.15 g/mol
Exact Mass699.18
IUPAC Name[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCS(=O)(=O)c1cccc([C@@H](CC(=O)Nc2c(F)cccc2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H34ClF4N3O6S/c1-47(43,44)26-6-2-5-22(14-26)27(20-8-11-23(33)12-9-20)15-29(41)40-30-21(4-3-7-28(30)34)10-13-25-16-38-24(17-45-25)18-46-31(42)39-19-32(35,36)37/h2-9,11-12,14,24-25,27,38H,10,13,15-19H2,1H3,(H,39,42)(H,40,41)/t24-,25+,27-/m0/s1
InChIKeyWNDLRHIHVSPTLX-WEWMWRJBSA-N
XLogP5.62
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.15
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 144589466) is [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is CS(=O)(=O)c1cccc([C@@H](CC(=O)Nc2c(F)cccc2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(Cl)cc2)c1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WNDLRHIHVSPTLX-WEWMWRJBSA-N. The full InChI is InChI=1S/C32H34ClF4N3O6S/c1-47(43,44)26-6-2-5-22(14-26)27(20-8-11-23(33)12-9-20)15-29(41)40-30-21(4-3-7-28(30)34)10-13-25-16-38-24(17-45-25)18-46-31(42)39-19-32(35,36)37/h2-9,11-12,14,24-25,27,38H,10,13,15-19H2,1H3,(H,39,42)(H,40,41)/t24-,25+,27-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 700.15 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]amino]-3-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 144589466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).