[(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

C40H39F7N2O4 — CID 147147749

IUPAC[(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
SMILESC[C@@H](CC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C40H39F7N2O4/c1-23(32-15-13-29(43)19-34(32)40(45,46)47)17-37(51)53-22-30-21-52-31(20-49-30)14-16-33-26(3-2-4-35(33)44)18-36(50)39(48)38(24-5-9-27(41)10-6-24)25-7-11-28(42)12-8-25/h2-13,15,19,23,30-31,38-39,49H,14,16-18,20-22,48H2,1H3/t23-,30-,31+,39+/m0/s1
InChIKeyBTJWNCLBZUGDFE-ZXGUZNLYSA-N
MW744.75 g/mol
LogP7.56
Rot. Bonds14

About [(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

[(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 (PubChem CID 147147749) has the molecular formula C40H39F7N2O4 and a molecular weight of 744.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID147147749
Molecular FormulaC40H39F7N2O4
Molecular Weight744.75 g/mol
Exact Mass744.28
IUPAC Name[(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
SMILESC[C@@H](CC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C40H39F7N2O4/c1-23(32-15-13-29(43)19-34(32)40(45,46)47)17-37(51)53-22-30-21-52-31(20-49-30)14-16-33-26(3-2-4-35(33)44)18-36(50)39(48)38(24-5-9-27(41)10-6-24)25-7-11-28(42)12-8-25/h2-13,15,19,23,30-31,38-39,49H,14,16-18,20-22,48H2,1H3/t23-,30-,31+,39+/m0/s1
InChIKeyBTJWNCLBZUGDFE-ZXGUZNLYSA-N
XLogP7.56
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 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-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate
CID 161198714
[(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
[(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
(3S)-3-amino-1-[3-fluoro-2-[2-[(2R,5R,6S)-5-(hydroxymethyl)-6-methylmorpholin-2-yl]ethyl]phenyl]-4,4-bis(4-fluorophenyl)butan-2-one
CID 159203582
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279079
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577848
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate
CID 159583876
[(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
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438181
[(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 162215834
methyl N-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[(2-hydroxy-2-methylpropyl)carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
CID 90279127

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](CC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is BTJWNCLBZUGDFE-ZXGUZNLYSA-N. The full InChI is InChI=1S/C40H39F7N2O4/c1-23(32-15-13-29(43)19-34(32)40(45,46)47)17-37(51)53-22-30-21-52-31(20-49-30)14-16-33-26(3-2-4-35(33)44)18-36(50)39(48)38(24-5-9-27(41)10-6-24)25-7-11-28(42)12-8-25/h2-13,15,19,23,30-31,38-39,49H,14,16-18,20-22,48H2,1H3/t23-,30-,31+,39+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 744.75 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 147147749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).