[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H31F8N5O4 — CID 86578043

IUPAC[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H31F8N5O4/c32-20-6-4-17(5-7-20)26(18-2-1-3-19(10-18)31(37,38)39)27(40)28(45)44-25-13-41-12-24(33)23(25)9-8-22-11-42-21(14-47-22)15-48-29(46)43-16-30(34,35)36/h1-7,10,12-13,21-22,26-27,42H,8-9,11,14-16,40H2,(H,43,46)(H,44,45)/t21-,22+,26-,27-/m0/s1
InChIKeyYGXOKHOLLMYRLS-ZKBLBJRCSA-N
MW689.60 g/mol
LogP5.05
Rot. Bonds11

About [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578043) has the molecular formula C31H31F8N5O4 and a molecular weight of 689.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578043
Molecular FormulaC31H31F8N5O4
Molecular Weight689.60 g/mol
Exact Mass689.22
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H31F8N5O4/c32-20-6-4-17(5-7-20)26(18-2-1-3-19(10-18)31(37,38)39)27(40)28(45)44-25-13-41-12-24(33)23(25)9-8-22-11-42-21(14-47-22)15-48-29(46)43-16-30(34,35)36/h1-7,10,12-13,21-22,26-27,42H,8-9,11,14-16,40H2,(H,43,46)(H,44,45)/t21-,22+,26-,27-/m0/s1
InChIKeyYGXOKHOLLMYRLS-ZKBLBJRCSA-N
XLogP5.05
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]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-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578043) is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is YGXOKHOLLMYRLS-ZKBLBJRCSA-N. The full InChI is InChI=1S/C31H31F8N5O4/c32-20-6-4-17(5-7-20)26(18-2-1-3-19(10-18)31(37,38)39)27(40)28(45)44-25-13-41-12-24(33)23(25)9-8-22-11-42-21(14-47-22)15-48-29(46)43-16-30(34,35)36/h1-7,10,12-13,21-22,26-27,42H,8-9,11,14-16,40H2,(H,43,46)(H,44,45)/t21-,22+,26-,27-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 689.60 g/mol, XLogP of 5.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).