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

C32H31F8N3O5 — CID 73438511

IUPAC[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C32H31F8N3O5/c33-21-8-4-19(5-9-21)26(20-6-10-23(11-7-20)48-32(38,39)40)14-29(44)43-28-3-1-2-27(34)25(28)13-12-24-15-41-22(16-46-24)17-47-30(45)42-18-31(35,36)37/h1-11,22,24,26,41H,12-18H2,(H,42,45)(H,43,44)/t22-,24+,26-/m0/s1
InChIKeyWQJKZBHWEYDEGT-FBILRYNDSA-N
MW689.60 g/mol
LogP6.60
Rot. Bonds12

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

[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73438511) has the molecular formula C32H31F8N3O5 and a molecular weight of 689.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]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-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73438511
Molecular FormulaC32H31F8N3O5
Molecular Weight689.60 g/mol
Exact Mass689.21
IUPAC Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C32H31F8N3O5/c33-21-8-4-19(5-9-21)26(20-6-10-23(11-7-20)48-32(38,39)40)14-29(44)43-28-3-1-2-27(34)25(28)13-12-24-15-41-22(16-46-24)17-47-30(45)42-18-31(35,36)37/h1-11,22,24,26,41H,12-18H2,(H,42,45)(H,43,44)/t22-,24+,26-/m0/s1
InChIKeyWQJKZBHWEYDEGT-FBILRYNDSA-N
XLogP6.60
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]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-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73438511) is [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]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-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]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-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@@H](c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WQJKZBHWEYDEGT-FBILRYNDSA-N. The full InChI is InChI=1S/C32H31F8N3O5/c33-21-8-4-19(5-9-21)26(20-6-10-23(11-7-20)48-32(38,39)40)14-29(44)43-28-3-1-2-27(34)25(28)13-12-24-15-41-22(16-46-24)17-47-30(45)42-18-31(35,36)37/h1-11,22,24,26,41H,12-18H2,(H,42,45)(H,43,44)/t22-,24+,26-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 689.60 g/mol, XLogP of 6.60, 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-[[(3R)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73438511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).