2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid

C28H33BF7N2O2PS — CID 59050039

About 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid

2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid (PubChem CID 59050039) has the molecular formula C28H33BF7N2O2PS and a molecular weight of 636.42 g/mol. Its IUPAC name is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid.

Molecular Properties

• Compound Name: 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid
• PubChem CID: 59050039
• Molecular Formula: C28H33BF7N2O2PS
• Molecular Weight: 636.42 g/mol
• Exact Mass: 636.20
• IUPAC Name: 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CCOB(P)S)CCC(N2CCC(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C28H33BF7N2O2PS/c30-23-3-1-19(2-4-23)20-6-10-38(11-7-20)24-5-8-26(16-24,9-12-40-29(41)42)25(39)37-17-18-13-21(27(31,32)33)15-22(14-18)28(34,35)36/h1-4,13-15,20,24,42H,5-12,16-17,41H2,(H,37,39)
• InChIKey: RXHNOEBSHHBEDF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 41.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.42
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid?

The IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid (CID 59050039) is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid.

What is the SMILES notation for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid?

The canonical SMILES for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CCOB(P)S)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.

What is the InChIKey of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid?

The InChIKey is RXHNOEBSHHBEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BF7N2O2PS/c30-23-3-1-19(2-4-23)20-6-10-38(11-7-20)24-5-8-26(16-24,9-12-40-29(41)42)25(39)37-17-18-13-21(27(31,32)33)15-22(14-18)28(34,35)36/h1-4,13-15,20,24,42H,5-12,16-17,41H2,(H,37,39).

What are the key properties of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid?

2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid has a molecular weight of 636.42 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]cyclopentyl]ethoxy-phosphanylborinothioic acid is sourced from PubChem (CID 59050039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).