9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H30ClF3N4OS — CID 22636367

About 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22636367) has the molecular formula C31H30ClF3N4OS and a molecular weight of 599.12 g/mol. Its IUPAC name is 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 22636367
• Molecular Formula: C31H30ClF3N4OS
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.18
• IUPAC Name: 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc4cc(Cl)ccc4s3)CC2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H30ClF3N4OS/c32-21-11-12-27-26(19-21)37-29(41-27)39-17-15-38(16-18-39)14-6-5-13-30(28(40)36-20-31(33,34)35)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,40)
• InChIKey: JKKXWKYXOGAOHL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22636367) is 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc4cc(Cl)ccc4s3)CC2)c2ccccc2-c2ccccc21.

What is the InChIKey of 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The InChIKey is JKKXWKYXOGAOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N4OS/c32-21-11-12-27-26(19-21)37-29(41-27)39-17-15-38(16-18-39)14-6-5-13-30(28(40)36-20-31(33,34)35)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,40).

What are the key properties of 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 599.12 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22636367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).