4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

C27H26ClF4N3O2 — CID 98403117

About 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide

4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 98403117) has the molecular formula C27H26ClF4N3O2 and a molecular weight of 535.97 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
• PubChem CID: 98403117
• Molecular Formula: C27H26ClF4N3O2
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.16
• IUPAC Name: 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
• SMILES: O=C(Nc1ccccc1F)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H26ClF4N3O2/c28-22-11-7-20(8-12-22)25(37-18-19-5-9-21(10-6-19)27(30,31)32)17-34-13-15-35(16-14-34)26(36)33-24-4-2-1-3-23(24)29/h1-12,25H,13-18H2,(H,33,36)/t25-/m1/s1
• InChIKey: OHPPDPAMJPIOKT-RUZDIDTESA-N
• XLogP: 6.61
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 98403117) is 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccccc1F)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?

The InChIKey is OHPPDPAMJPIOKT-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26ClF4N3O2/c28-22-11-7-20(8-12-22)25(37-18-19-5-9-21(10-6-19)27(30,31)32)17-34-13-15-35(16-14-34)26(36)33-24-4-2-1-3-23(24)29/h1-12,25H,13-18H2,(H,33,36)/t25-/m1/s1.

What are the key properties of 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide?

4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 535.97 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 98403117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).