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

C31H28Cl2F4N2O6S — CID 162565788

About 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

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 (PubChem CID 162565788) has the molecular formula C31H28Cl2F4N2O6S and a molecular weight of 703.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162565788
• Molecular Formula: C31H28Cl2F4N2O6S
• Molecular Weight: 703.54 g/mol
• Exact Mass: 702.10
• IUPAC Name: 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
• SMILES: O=C(O)C[C@H]1OC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)CC(F)(F)F)C1=O
• InChI: InChI=1S/C31H28Cl2F4N2O6S/c32-20-10-8-18(9-11-20)28-29(19-4-3-5-21(33)14-19)45-26(15-27(40)41)30(42)39(28)22(16-31(35,36)37)17-38(46(43,44)23-12-13-23)25-7-2-1-6-24(25)34/h1-11,14,22-23,26,28-29H,12-13,15-17H2,(H,40,41)/t22?,26-,28-,29?/m1/s1
• InChIKey: QCRGCOZXJFAOAU-PGTIMRTPSA-N
• XLogP: 6.94
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.54
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)C[C@H]1OC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)CC(F)(F)F)C1=O.

What is the InChIKey of 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?

The InChIKey is QCRGCOZXJFAOAU-PGTIMRTPSA-N. The full InChI is InChI=1S/C31H28Cl2F4N2O6S/c32-20-10-8-18(9-11-20)28-29(19-4-3-5-21(33)14-19)45-26(15-27(40)41)30(42)39(28)22(16-31(35,36)37)17-38(46(43,44)23-12-13-23)25-7-2-1-6-24(25)34/h1-11,14,22-23,26,28-29H,12-13,15-17H2,(H,40,41)/t22?,26-,28-,29?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 703.54 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162565788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).