[9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C32H33F3N4O3 — CID 70139957

About [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70139957) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 70139957
• Molecular Formula: C32H33F3N4O3
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.25
• IUPAC Name: [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
• SMILES: Cc1cccc2oc(N3CCN(CCCCC4(OC(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)nc12
• InChI: InChI=1S/C32H33F3N4O3/c1-22-9-8-14-27-28(22)37-29(41-27)39-19-17-38(18-20-39)16-7-6-15-31(42-30(40)36-21-32(33,34)35)25-12-4-2-10-23(25)24-11-3-5-13-26(24)31/h2-5,8-14H,6-7,15-21H2,1H3,(H,36,40)
• InChIKey: OADSOQHBANPHJF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70139957) is [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is Cc1cccc2oc(N3CCN(CCCCC4(OC(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)nc12.

What is the InChIKey of [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is OADSOQHBANPHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c1-22-9-8-14-27-28(22)37-29(41-27)39-19-17-38(18-20-39)16-7-6-15-31(42-30(40)36-21-32(33,34)35)25-12-4-2-10-23(25)24-11-3-5-13-26(24)31/h2-5,8-14H,6-7,15-21H2,1H3,(H,36,40).

What are the key properties of [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

[9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 578.64 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70139957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).