(2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid

C27H33Cl2F3N2O6S — CID 90341566

About (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid

(2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 90341566) has the molecular formula C27H33Cl2F3N2O6S and a molecular weight of 641.54 g/mol. Its IUPAC name is (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 90341566
• Molecular Formula: C27H33Cl2F3N2O6S
• Molecular Weight: 641.54 g/mol
• Exact Mass: 640.14
• IUPAC Name: (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid
• SMILES: CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CN)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32Cl2N2O4S.C2HF3O2/c1-5-20(15-34(31,32)25(2,3)4)29-22(16-9-11-18(26)12-10-16)23(33-21(14-28)24(29)30)17-7-6-8-19(27)13-17;3-2(4,5)1(6)7/h6-13,20-23H,5,14-15,28H2,1-4H3;(H,6,7)/t20?,21-,22-,23-;/m1./s1
• InChIKey: SUMHJDHBHVBYKH-BIUPZTBYSA-N
• XLogP: 5.59
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid (CID 90341566) is (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid is CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CN)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is SUMHJDHBHVBYKH-BIUPZTBYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O4S.C2HF3O2/c1-5-20(15-34(31,32)25(2,3)4)29-22(16-9-11-18(26)12-10-16)23(33-21(14-28)24(29)30)17-7-6-8-19(27)13-17;3-2(4,5)1(6)7/h6-13,20-23H,5,14-15,28H2,1-4H3;(H,6,7)/t20?,21-,22-,23-;/m1./s1.

What are the key properties of (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid?

(2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 641.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-(aminomethyl)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90341566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).