(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol

C25H35FNO3P — CID 98342119

About (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol

(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol (PubChem CID 98342119) has the molecular formula C25H35FNO3P and a molecular weight of 447.53 g/mol. Its IUPAC name is (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol.

Molecular Properties

• Compound Name: (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol
• PubChem CID: 98342119
• Molecular Formula: C25H35FNO3P
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.23
• IUPAC Name: (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol
• SMILES: CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccccc1F
• InChI: InChI=1S/C25H35FNO3P/c1-17(2)21-15-10-18(3)16-24(21)30-31(29,20-13-11-19(12-14-20)27(4)5)25(28)22-8-6-7-9-23(22)26/h6-9,11-14,17-18,21,24-25,28H,10,15-16H2,1-5H3/t18-,21-,24+,25-,31+/m0/s1
• InChIKey: KVALJVQIKPOBBW-IBINBSIQSA-N
• XLogP: 5.96
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol?

The IUPAC name of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol (CID 98342119) is (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol.

What is the SMILES notation for (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol?

The canonical SMILES for (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol is CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)c1ccccc1F.

What is the InChIKey of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol?

The InChIKey is KVALJVQIKPOBBW-IBINBSIQSA-N. The full InChI is InChI=1S/C25H35FNO3P/c1-17(2)21-15-10-18(3)16-24(21)30-31(29,20-13-11-19(12-14-20)27(4)5)25(28)22-8-6-7-9-23(22)26/h6-9,11-14,17-18,21,24-25,28H,10,15-16H2,1-5H3/t18-,21-,24+,25-,31+/m0/s1.

What are the key properties of (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol?

(S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol has a molecular weight of 447.53 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[[4-(dimethylamino)phenyl]-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]-(2-fluorophenyl)methanol is sourced from PubChem (CID 98342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).