[(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C35H36F6N2O6 — CID 146786902

IUPAC[(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H36F6N2O6/c1-47-34(46)43-33(32(21-5-9-24(36)10-6-21)22-7-11-25(37)12-8-22)30(44)17-23-3-2-4-29(38)28(23)14-13-27-18-42-26(19-48-27)20-49-31(45)15-16-35(39,40)41/h2-12,26-27,32-33,42H,13-20H2,1H3,(H,43,46)/t26-,27+,33+/m0/s1
InChIKeyRVAWTRVKGLYKNZ-CLTMYIMISA-N
MW694.67 g/mol
LogP5.95
Rot. Bonds14

About [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 146786902) has the molecular formula C35H36F6N2O6 and a molecular weight of 694.67 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID146786902
Molecular FormulaC35H36F6N2O6
Molecular Weight694.67 g/mol
Exact Mass694.25
IUPAC Name[(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H36F6N2O6/c1-47-34(46)43-33(32(21-5-9-24(36)10-6-21)22-7-11-25(37)12-8-22)30(44)17-23-3-2-4-29(38)28(23)14-13-27-18-42-26(19-48-27)20-49-31(45)15-16-35(39,40)41/h2-12,26-27,32-33,42H,13-20H2,1H3,(H,43,46)/t26-,27+,33+/m0/s1
InChIKeyRVAWTRVKGLYKNZ-CLTMYIMISA-N
XLogP5.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.67
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 146786902) is [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is RVAWTRVKGLYKNZ-CLTMYIMISA-N. The full InChI is InChI=1S/C35H36F6N2O6/c1-47-34(46)43-33(32(21-5-9-24(36)10-6-21)22-7-11-25(37)12-8-22)30(44)17-23-3-2-4-29(38)28(23)14-13-27-18-42-26(19-48-27)20-49-31(45)15-16-35(39,40)41/h2-12,26-27,32-33,42H,13-20H2,1H3,(H,43,46)/t26-,27+,33+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 694.67 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 146786902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).