[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H33F6N5O4 — CID 122638898

IUPAC[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@@H]1O[C@H](CCc2c(F)cncc2N[C@H](C(N)=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)NCC(F)(F)F
InChIInChI=1S/C31H33F6N5O4/c1-17-26(15-45-30(44)41-16-31(35,36)37)40-12-22(46-17)10-11-23-24(34)13-39-14-25(23)42-28(29(38)43)27(18-2-6-20(32)7-3-18)19-4-8-21(33)9-5-19/h2-9,13-14,17,22,26-28,40,42H,10-12,15-16H2,1H3,(H2,38,43)(H,41,44)/t17-,22+,26+,28-/m0/s1
InChIKeyLGDJGUNZEKEVRZ-NHGAYJRLSA-N
MW653.62 g/mol
LogP4.56
Rot. Bonds12

About [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 122638898) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID122638898
Molecular FormulaC31H33F6N5O4
Molecular Weight653.62 g/mol
Exact Mass653.24
IUPAC Name[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@@H]1O[C@H](CCc2c(F)cncc2N[C@H](C(N)=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)NCC(F)(F)F
InChIInChI=1S/C31H33F6N5O4/c1-17-26(15-45-30(44)41-16-31(35,36)37)40-12-22(46-17)10-11-23-24(34)13-39-14-25(23)42-28(29(38)43)27(18-2-6-20(32)7-3-18)19-4-8-21(33)9-5-19/h2-9,13-14,17,22,26-28,40,42H,10-12,15-16H2,1H3,(H2,38,43)(H,41,44)/t17-,22+,26+,28-/m0/s1
InChIKeyLGDJGUNZEKEVRZ-NHGAYJRLSA-N
XLogP4.56
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.62
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Related Compounds

[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
CID 130274630
[(3S,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279348
[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(cyclohexylmethyl)carbamate
CID 130276426
[(2S,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(6-methyl-3-pyridinyl)carbamate
CID 130274545
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 130291253
[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 118363072
2-methylpropyl N-[1,1-bis(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578395
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 123384212
(2S)-2-[[4-[2-[(2R,6R)-6-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3,3-bis(4-fluorophenyl)propanamide
CID 130276332
methyl N-[(1R,2S)-1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578174
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279092
methyl N-[(1S,2S)-1-(3-chlorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578406

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 122638898) is [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is C[C@@H]1O[C@H](CCc2c(F)cncc2N[C@H](C(N)=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)NCC(F)(F)F.
What is the InChIKey of [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is LGDJGUNZEKEVRZ-NHGAYJRLSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-17-26(15-45-30(44)41-16-31(35,36)37)40-12-22(46-17)10-11-23-24(34)13-39-14-25(23)42-28(29(38)43)27(18-2-6-20(32)7-3-18)19-4-8-21(33)9-5-19/h2-9,13-14,17,22,26-28,40,42H,10-12,15-16H2,1H3,(H2,38,43)(H,41,44)/t17-,22+,26+,28-/m0/s1.
What are the key properties of [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 653.62 g/mol, XLogP of 4.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 122638898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).