9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C40H46ClF3N4O2 — CID 22180418

About 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22180418) has the molecular formula C40H46ClF3N4O2 and a molecular weight of 707.28 g/mol. Its IUPAC name is 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• PubChem CID: 22180418
• Molecular Formula: C40H46ClF3N4O2
• Molecular Weight: 707.28 g/mol
• Exact Mass: 706.33
• IUPAC Name: 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
• SMILES: C=CCN(C(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1Cl)C1CCCCC1
• InChI: InChI=1S/C40H46ClF3N4O2/c1-2-21-48(29-12-4-3-5-13-29)37(49)33-19-18-30(27-36(33)41)47-25-23-46(24-26-47)22-11-10-20-39(38(50)45-28-40(42,43)44)34-16-8-6-14-31(34)32-15-7-9-17-35(32)39/h2,6-9,14-19,27,29H,1,3-5,10-13,20-26,28H2,(H,45,50)
• InChIKey: LZUONEVVMQCJMP-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.28
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The IUPAC name of 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22180418) is 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The canonical SMILES for 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is C=CCN(C(=O)c1ccc(N2CCN(CCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)cc1Cl)C1CCCCC1.

What is the InChIKey of 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

The InChIKey is LZUONEVVMQCJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF3N4O2/c1-2-21-48(29-12-4-3-5-13-29)37(49)33-19-18-30(27-36(33)41)47-25-23-46(24-26-47)22-11-10-20-39(38(50)45-28-40(42,43)44)34-16-8-6-14-31(34)32-15-7-9-17-35(32)39/h2,6-9,14-19,27,29H,1,3-5,10-13,20-26,28H2,(H,45,50).

What are the key properties of 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?

9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 707.28 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3-chloro-4-[cyclohexyl(prop-2-enyl)carbamoyl]phenyl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22180418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).