2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid

C34H32Cl2F4N2O6S — CID 89490617

IUPAC2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@]1(CC(F)(F)F)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C34H32Cl2F4N2O6S/c35-23-12-10-21(11-13-23)30-31(22-4-3-5-24(36)16-22)48-33(17-29(43)44,19-34(38,39)40)32(45)42(30)28(20-8-9-20)18-41(49(46,47)25-14-15-25)27-7-2-1-6-26(27)37/h1-7,10-13,16,20,25,28,30-31H,8-9,14-15,17-19H2,(H,43,44)/t28-,30-,31-,33-/m1/s1
InChIKeyPDKWVLHSJNJSFA-CSEBVFCESA-N
MW743.60 g/mol
LogP7.72
Rot. Bonds12

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid (PubChem CID 89490617) has the molecular formula C34H32Cl2F4N2O6S and a molecular weight of 743.60 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid
PubChem CID89490617
Molecular FormulaC34H32Cl2F4N2O6S
Molecular Weight743.60 g/mol
Exact Mass742.13
IUPAC Name2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid
SMILESO=C(O)C[C@]1(CC(F)(F)F)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C34H32Cl2F4N2O6S/c35-23-12-10-21(11-13-23)30-31(22-4-3-5-24(36)16-22)48-33(17-29(43)44,19-34(38,39)40)32(45)42(30)28(20-8-9-20)18-41(49(46,47)25-14-15-25)27-7-2-1-6-26(27)37/h1-7,10-13,16,20,25,28,30-31H,8-9,14-15,17-19H2,(H,43,44)/t28-,30-,31-,33-/m1/s1
InChIKeyPDKWVLHSJNJSFA-CSEBVFCESA-N
XLogP7.72
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.60
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 121337963
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490691
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid
CID 89490923
ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
CID 123655906
N-[2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enyl-2-(2,2,2-trifluoroethyl)morpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 123478967
N-[2-[(2R,5R,6R)-2-[2-(2-acetylhydrazinyl)-2-oxoethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341673
2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162565788
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 89490946
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 89490950
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-(2H-tetrazol-5-ylmethyl)morpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341641
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90347807
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999119

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid (CID 89490617) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid is O=C(O)C[C@]1(CC(F)(F)F)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O.
What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid?
The InChIKey is PDKWVLHSJNJSFA-CSEBVFCESA-N. The full InChI is InChI=1S/C34H32Cl2F4N2O6S/c35-23-12-10-21(11-13-23)30-31(22-4-3-5-24(36)16-22)48-33(17-29(43)44,19-34(38,39)40)32(45)42(30)28(20-8-9-20)18-41(49(46,47)25-14-15-25)27-7-2-1-6-26(27)37/h1-7,10-13,16,20,25,28,30-31H,8-9,14-15,17-19H2,(H,43,44)/t28-,30-,31-,33-/m1/s1.
What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid?
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid has a molecular weight of 743.60 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxo-2-(2,2,2-trifluoroethyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 89490617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).