2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C30H26Cl2F4N2O6S — CID 71544027

IUPAC2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C(F)(F)F)C1=O
InChIInChI=1S/C30H26Cl2F4N2O6S/c31-19-10-8-17(9-11-19)27-28(18-4-3-5-20(32)14-18)44-24(15-26(39)40)29(41)38(27)25(30(34,35)36)16-37(45(42,43)21-12-13-21)23-7-2-1-6-22(23)33/h1-11,14,21,24-25,27-28H,12-13,15-16H2,(H,39,40)/t24-,25+,27+,28+/m0/s1
InChIKeyIJGNGKLZZNTQNK-PAVXMLEDSA-N
MW689.51 g/mol
LogP6.55
Rot. Bonds10

About 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 71544027) has the molecular formula C30H26Cl2F4N2O6S and a molecular weight of 689.51 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID71544027
Molecular FormulaC30H26Cl2F4N2O6S
Molecular Weight689.51 g/mol
Exact Mass688.08
IUPAC Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C(F)(F)F)C1=O
InChIInChI=1S/C30H26Cl2F4N2O6S/c31-19-10-8-17(9-11-19)27-28(18-4-3-5-20(32)14-18)44-24(15-26(39)40)29(41)38(27)25(30(34,35)36)16-37(45(42,43)21-12-13-21)23-7-2-1-6-22(23)33/h1-11,14,21,24-25,27-28H,12-13,15-16H2,(H,39,40)/t24-,25+,27+,28+/m0/s1
InChIKeyIJGNGKLZZNTQNK-PAVXMLEDSA-N
XLogP6.55
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 71544027) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid is O=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C(F)(F)F)C1=O.
What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is IJGNGKLZZNTQNK-PAVXMLEDSA-N. The full InChI is InChI=1S/C30H26Cl2F4N2O6S/c31-19-10-8-17(9-11-19)27-28(18-4-3-5-20(32)14-18)44-24(15-26(39)40)29(41)38(27)25(30(34,35)36)16-37(45(42,43)21-12-13-21)23-7-2-1-6-22(23)33/h1-11,14,21,24-25,27-28H,12-13,15-16H2,(H,39,40)/t24-,25+,27+,28+/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 689.51 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-3-(N-cyclopropylsulfonyl-2-fluoroanilino)-1,1,1-trifluoropropan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 71544027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).