(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine

C28H29F6N2OP — CID 10460313

About (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine

(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine (PubChem CID 10460313) has the molecular formula C28H29F6N2OP and a molecular weight of 554.52 g/mol. Its IUPAC name is (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine.

Molecular Properties

• Compound Name: (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
• PubChem CID: 10460313
• Molecular Formula: C28H29F6N2OP
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.19
• IUPAC Name: (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
• SMILES: CCC(C)(OP1N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
• InChI: InChI=1S/C28H29F6N2OP/c1-5-26(2,21-13-7-6-8-14-21)37-38-35(3)24(19-11-9-15-22(17-19)27(29,30)31)25(36(38)4)20-12-10-16-23(18-20)28(32,33)34/h6-18,24-25H,5H2,1-4H3/t24-,25-,26?/m0/s1
• InChIKey: KIHRAHVABUGYGP-NPGWBMRXSA-N
• XLogP: 8.95
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?

The IUPAC name of (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine (CID 10460313) is (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine.

What is the SMILES notation for (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?

The canonical SMILES for (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine is CCC(C)(OP1N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1.

What is the InChIKey of (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?

The InChIKey is KIHRAHVABUGYGP-NPGWBMRXSA-N. The full InChI is InChI=1S/C28H29F6N2OP/c1-5-26(2,21-13-7-6-8-14-21)37-38-35(3)24(19-11-9-15-22(17-19)27(29,30)31)25(36(38)4)20-12-10-16-23(18-20)28(32,33)34/h6-18,24-25H,5H2,1-4H3/t24-,25-,26?/m0/s1.

What are the key properties of (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine?

(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine has a molecular weight of 554.52 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine is sourced from PubChem (CID 10460313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).