[5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane

C25H22F6NOP — CID 102178205

About [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane

[5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane (PubChem CID 102178205) has the molecular formula C25H22F6NOP and a molecular weight of 497.42 g/mol. Its IUPAC name is [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane.

Molecular Properties

• Compound Name: [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane
• PubChem CID: 102178205
• Molecular Formula: C25H22F6NOP
• Molecular Weight: 497.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane
• SMILES: CC(C)[C@H]1COC(C2C=CC=C2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1
• InChI: InChI=1S/C25H22F6NOP/c1-15(2)21-14-33-23(32-21)20-4-3-5-22(20)34(18-10-6-16(7-11-18)24(26,27)28)19-12-8-17(9-13-19)25(29,30)31/h3-13,15,20-21H,14H2,1-2H3/t20?,21-/m1/s1
• InChIKey: PTAOZHBGIKPSSZ-BPGUCPLFSA-N
• XLogP: 6.68
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane?

The IUPAC name of [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane (CID 102178205) is [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane.

What is the SMILES notation for [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane?

The canonical SMILES for [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane is CC(C)[C@H]1COC(C2C=CC=C2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)=N1.

What is the InChIKey of [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane?

The InChIKey is PTAOZHBGIKPSSZ-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H22F6NOP/c1-15(2)21-14-33-23(32-21)20-4-3-5-22(20)34(18-10-6-16(7-11-18)24(26,27)28)19-12-8-17(9-13-19)25(29,30)31/h3-13,15,20-21H,14H2,1-2H3/t20?,21-/m1/s1.

What are the key properties of [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane?

[5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane has a molecular weight of 497.42 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]-bis[4-(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 102178205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).