[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C30H31F6N5O5 — CID 118187940

IUPAC[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@H]1O[C@H](COc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)NCC(F)(F)F
InChIInChI=1S/C30H31F6N5O5/c1-16-24(14-45-29(43)40-15-30(34,35)36)39-10-21(46-16)13-44-27-22(33)11-38-12-23(27)41-28(42)26(37)25(17-2-6-19(31)7-3-17)18-4-8-20(32)9-5-18/h2-9,11-12,16,21,24-26,39H,10,13-15,37H2,1H3,(H,40,43)(H,41,42)/t16-,21+,24-,26+/m1/s1
InChIKeyKEOFHXLJDSWDMR-SZFNMOSXSA-N
MW655.60 g/mol
LogP4.01
Rot. Bonds11

About [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 118187940) has the molecular formula C30H31F6N5O5 and a molecular weight of 655.60 g/mol. Its IUPAC name is [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID118187940
Molecular FormulaC30H31F6N5O5
Molecular Weight655.60 g/mol
Exact Mass655.22
IUPAC Name[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@H]1O[C@H](COc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)NCC(F)(F)F
InChIInChI=1S/C30H31F6N5O5/c1-16-24(14-45-29(43)40-15-30(34,35)36)39-10-21(46-16)13-44-27-22(33)11-38-12-23(27)41-28(42)26(37)25(17-2-6-19(31)7-3-17)18-4-8-20(32)9-5-18/h2-9,11-12,16,21,24-26,39H,10,13-15,37H2,1H3,(H,40,43)(H,41,42)/t16-,21+,24-,26+/m1/s1
InChIKeyKEOFHXLJDSWDMR-SZFNMOSXSA-N
XLogP4.01
TPSA136.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.60
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-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 [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 118187940) is [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is C[C@H]1O[C@H](COc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)NCC(F)(F)F.
What is the InChIKey of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is KEOFHXLJDSWDMR-SZFNMOSXSA-N. The full InChI is InChI=1S/C30H31F6N5O5/c1-16-24(14-45-29(43)40-15-30(34,35)36)39-10-21(46-16)13-44-27-22(33)11-38-12-23(27)41-28(42)26(37)25(17-2-6-19(31)7-3-17)18-4-8-20(32)9-5-18/h2-9,11-12,16,21,24-26,39H,10,13-15,37H2,1H3,(H,40,43)(H,41,42)/t16-,21+,24-,26+/m1/s1.
What are the key properties of [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 655.60 g/mol, XLogP of 4.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 118187940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).