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

C36H39F5N2O7 — CID 161164726

IUPAC[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]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@H](c1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C36H39F5N2O7/c1-47-27-7-3-6-24(17-27)33(22-9-11-25(37)12-10-22)34(43-35(46)48-2)31(44)18-23-5-4-8-30(38)29(23)14-13-28-19-42-26(20-49-28)21-50-32(45)15-16-36(39,40)41/h3-12,17,26,28,33-34,42H,13-16,18-21H2,1-2H3,(H,43,46)/t26-,28+,33+,34+/m0/s1
InChIKeyUQJKZLPBJZKCGZ-HFAWZOKRSA-N
MW706.71 g/mol
LogP5.82
Rot. Bonds15

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

[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 161164726) has the molecular formula C36H39F5N2O7 and a molecular weight of 706.71 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID161164726
Molecular FormulaC36H39F5N2O7
Molecular Weight706.71 g/mol
Exact Mass706.27
IUPAC Name[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]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@H](c1ccc(F)cc1)c1cccc(OC)c1
InChIInChI=1S/C36H39F5N2O7/c1-47-27-7-3-6-24(17-27)33(22-9-11-25(37)12-10-22)34(43-35(46)48-2)31(44)18-23-5-4-8-30(38)29(23)14-13-28-19-42-26(20-49-28)21-50-32(45)15-16-36(39,40)41/h3-12,17,26,28,33-34,42H,13-16,18-21H2,1-2H3,(H,43,46)/t26-,28+,33+,34+/m0/s1
InChIKeyUQJKZLPBJZKCGZ-HFAWZOKRSA-N
XLogP5.82
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 158722421
[(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl (3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butanoate
CID 147147749
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
[(2R,3R,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]-2-methylmorpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 161122700
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
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-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 90287479
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(2-fluoro-4-pyridinyl)-3-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-3-oxopropan-2-yl]carbamate
CID 86578369
[(3S,6R)-6-[2-[2-[[(2S)-1-amino-3,3-bis(3-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279094
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 159853451
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate
CID 161198714
tert-butyl (2R,6S)-2-[2-[2-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 159039488
[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 159529196

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 161164726) is [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]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@H](c1ccc(F)cc1)c1cccc(OC)c1.
What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is UQJKZLPBJZKCGZ-HFAWZOKRSA-N. The full InChI is InChI=1S/C36H39F5N2O7/c1-47-27-7-3-6-24(17-27)33(22-9-11-25(37)12-10-22)34(43-35(46)48-2)31(44)18-23-5-4-8-30(38)29(23)14-13-28-19-42-26(20-49-28)21-50-32(45)15-16-36(39,40)41/h3-12,17,26,28,33-34,42H,13-16,18-21H2,1-2H3,(H,43,46)/t26-,28+,33+,34+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 706.71 g/mol, XLogP of 5.82, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 161164726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).