[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C32H31F8N3O4 — CID 159193844

IUPAC[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESO=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C32H31F8N3O4/c33-22-4-1-19(2-5-22)27(20-3-8-29(43-14-20)32(38,39)40)12-24(44)11-21-13-41-16-28(34)26(21)7-6-25-15-42-23(17-46-25)18-47-30(45)9-10-31(35,36)37/h1-5,8,13-14,16,23,25,27,42H,6-7,9-12,15,17-18H2/t23-,25+,27-/m0/s1
InChIKeyKOKMNCIVHHXWLM-RELGLDOUSA-N
MW673.60 g/mol
LogP6.28
Rot. Bonds13

About [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 159193844) has the molecular formula C32H31F8N3O4 and a molecular weight of 673.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID159193844
Molecular FormulaC32H31F8N3O4
Molecular Weight673.60 g/mol
Exact Mass673.22
IUPAC Name[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESO=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C32H31F8N3O4/c33-22-4-1-19(2-5-22)27(20-3-8-29(43-14-20)32(38,39)40)12-24(44)11-21-13-41-16-28(34)26(21)7-6-25-15-42-23(17-46-25)18-47-30(45)9-10-31(35,36)37/h1-5,8,13-14,16,23,25,27,42H,6-7,9-12,15,17-18H2/t23-,25+,27-/m0/s1
InChIKeyKOKMNCIVHHXWLM-RELGLDOUSA-N
XLogP6.28
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 159193844) is [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is O=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is KOKMNCIVHHXWLM-RELGLDOUSA-N. The full InChI is InChI=1S/C32H31F8N3O4/c33-22-4-1-19(2-5-22)27(20-3-8-29(43-14-20)32(38,39)40)12-24(44)11-21-13-41-16-28(34)26(21)7-6-25-15-42-23(17-46-25)18-47-30(45)9-10-31(35,36)37/h1-5,8,13-14,16,23,25,27,42H,6-7,9-12,15,17-18H2/t23-,25+,27-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 673.60 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 159193844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).