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

C31H31F3N4O2S — CID 91326706

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

[9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 91326706) has the molecular formula C31H31F3N4O2S and a molecular weight of 580.68 g/mol. Its IUPAC name is [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 91326706
• Molecular Formula: C31H31F3N4O2S
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.21
• IUPAC Name: [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
• SMILES: O=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccccc4s3)CC2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H31F3N4O2S/c32-31(33,34)21-35-29(39)40-30(24-11-3-1-9-22(24)23-10-2-4-12-25(23)30)15-7-8-16-37-17-19-38(20-18-37)28-36-26-13-5-6-14-27(26)41-28/h1-6,9-14H,7-8,15-21H2,(H,35,39)
• InChIKey: JFWLDQKDBVBGGG-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.80
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-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 91326706) is [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

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

The canonical SMILES for [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccccc4s3)CC2)c2ccccc2-c2ccccc21.

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

The InChIKey is JFWLDQKDBVBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2S/c32-31(33,34)21-35-29(39)40-30(24-11-3-1-9-22(24)23-10-2-4-12-25(23)30)15-7-8-16-37-17-19-38(20-18-37)28-36-26-13-5-6-14-27(26)41-28/h1-6,9-14H,7-8,15-21H2,(H,35,39).

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

[9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 580.68 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 91326706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).