(3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine

C27H30Cl2F3N2O5S- — CID 129137708

About (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine

(3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine (PubChem CID 129137708) has the molecular formula C27H30Cl2F3N2O5S- and a molecular weight of 622.51 g/mol. Its IUPAC name is (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine.

Molecular Properties

• Compound Name: (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine
• PubChem CID: 129137708
• Molecular Formula: C27H30Cl2F3N2O5S-
• Molecular Weight: 622.51 g/mol
• Exact Mass: 621.12
• IUPAC Name: (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine
• SMILES: CC[C@@H](CN(CCC(F)(F)F)S(=O)[O-])N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31Cl2F3N2O5S/c1-3-21(16-33(40(38)39)12-11-27(30,31)32)34-24(17-7-9-19(28)10-8-17)22(18-5-4-6-20(29)13-18)14-26(2,25(34)37)15-23(35)36/h4-10,13,21-22,24H,3,11-12,14-16H2,1-2H3,(H,35,36)(H,38,39)/p-1/t21-,22+,24+,26+/m0/s1
• InChIKey: ADWUFBOPLBUPTA-SODSZRCFSA-M
• XLogP: 6.36
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine?

The IUPAC name of (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine (CID 129137708) is (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine.

What is the SMILES notation for (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine?

The canonical SMILES for (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine is CC[C@@H](CN(CCC(F)(F)F)S(=O)[O-])N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine?

The InChIKey is ADWUFBOPLBUPTA-SODSZRCFSA-M. The full InChI is InChI=1S/C27H31Cl2F3N2O5S/c1-3-21(16-33(40(38)39)12-11-27(30,31)32)34-24(17-7-9-19(28)10-8-17)22(18-5-4-6-20(29)13-18)14-26(2,25(34)37)15-23(35)36/h4-10,13,21-22,24H,3,11-12,14-16H2,1-2H3,(H,35,36)(H,38,39)/p-1/t21-,22+,24+,26+/m0/s1.

What are the key properties of (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine?

(3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine has a molecular weight of 622.51 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-[sulfinato(3,3,3-trifluoropropyl)amino]butan-2-yl]piperidine is sourced from PubChem (CID 129137708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).