[(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

C34H36F6N2O4 — CID 161122700

IUPAC[(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
SMILESC[C@H]1O[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)CCC(F)(F)F
InChIInChI=1S/C34H36F6N2O4/c1-20-29(19-45-31(44)15-16-34(38,39)40)42-18-26(46-20)13-14-27-23(3-2-4-28(27)37)17-30(43)33(41)32(21-5-9-24(35)10-6-21)22-7-11-25(36)12-8-22/h2-12,20,26,29,32-33,42H,13-19,41H2,1H3/t20-,26-,29-,33-/m1/s1
InChIKeyULDSTTZMOYGZQP-IWZWHNAWSA-N
MW650.66 g/mol
LogP5.94
Rot. Bonds13

About [(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

[(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 (PubChem CID 161122700) has the molecular formula C34H36F6N2O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161122700
Molecular FormulaC34H36F6N2O4
Molecular Weight650.66 g/mol
Exact Mass650.26
IUPAC Name[(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
SMILESC[C@H]1O[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)CCC(F)(F)F
InChIInChI=1S/C34H36F6N2O4/c1-20-29(19-45-31(44)15-16-34(38,39)40)42-18-26(46-20)13-14-27-23(3-2-4-28(27)37)17-30(43)33(41)32(21-5-9-24(35)10-6-21)22-7-11-25(36)12-8-22/h2-12,20,26,29,32-33,42H,13-19,41H2,1H3/t20-,26-,29-,33-/m1/s1
InChIKeyULDSTTZMOYGZQP-IWZWHNAWSA-N
XLogP5.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[(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
[(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,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
(3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
CID 159480599
[(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
[(2S,3R,6R)-6-[2-[3-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]-2-methylmorpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 122638898
[(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,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
CID 146748569
(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one
CID 159610394
(3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
CID 148933568

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H]1O[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN[C@@H]1COC(=O)CCC(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is ULDSTTZMOYGZQP-IWZWHNAWSA-N. The full InChI is InChI=1S/C34H36F6N2O4/c1-20-29(19-45-31(44)15-16-34(38,39)40)42-18-26(46-20)13-14-27-23(3-2-4-28(27)37)17-30(43)33(41)32(21-5-9-24(35)10-6-21)22-7-11-25(36)12-8-22/h2-12,20,26,29,32-33,42H,13-19,41H2,1H3/t20-,26-,29-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 650.66 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161122700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).