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

C32H34F5N3O5 — CID 86577882

IUPAC[(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1ccc([C@H](CC(=O)Nc2cccc(F)c2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H34F5N3O5/c1-43-24-11-7-21(8-12-24)27(20-5-9-22(33)10-6-20)15-30(41)40-29-4-2-3-28(34)26(29)14-13-25-16-38-23(17-44-25)18-45-31(42)39-19-32(35,36)37/h2-12,23,25,27,38H,13-19H2,1H3,(H,39,42)(H,40,41)/t23-,25+,27+/m0/s1
InChIKeyZPZUWHJMLCVURA-VXQMPNGUSA-N
MW635.63 g/mol
LogP5.71
Rot. Bonds12

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

[(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86577882) has the molecular formula C32H34F5N3O5 and a molecular weight of 635.63 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86577882
Molecular FormulaC32H34F5N3O5
Molecular Weight635.63 g/mol
Exact Mass635.24
IUPAC Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1ccc([C@H](CC(=O)Nc2cccc(F)c2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H34F5N3O5/c1-43-24-11-7-21(8-12-24)27(20-5-9-22(33)10-6-20)15-30(41)40-29-4-2-3-28(34)26(29)14-13-25-16-38-23(17-44-25)18-45-31(42)39-19-32(35,36)37/h2-12,23,25,27,38H,13-19H2,1H3,(H,39,42)(H,40,41)/t23-,25+,27+/m0/s1
InChIKeyZPZUWHJMLCVURA-VXQMPNGUSA-N
XLogP5.71
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86577882) is [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is COc1ccc([C@H](CC(=O)Nc2cccc(F)c2CC[C@@H]2CN[C@H](COC(=O)NCC(F)(F)F)CO2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ZPZUWHJMLCVURA-VXQMPNGUSA-N. The full InChI is InChI=1S/C32H34F5N3O5/c1-43-24-11-7-21(8-12-24)27(20-5-9-22(33)10-6-20)15-30(41)40-29-4-2-3-28(34)26(29)14-13-25-16-38-23(17-44-25)18-45-31(42)39-19-32(35,36)37/h2-12,23,25,27,38H,13-19H2,1H3,(H,39,42)(H,40,41)/t23-,25+,27+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 635.63 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-fluoro-6-[[(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86577882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).