[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone

C33H33F6N3O2 — CID 139822822

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone (PubChem CID 139822822) has the molecular formula C33H33F6N3O2 and a molecular weight of 617.63 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone
• PubChem CID: 139822822
• Molecular Formula: C33H33F6N3O2
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.25
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC#CCN2CCCOCC2)C[C@H]1Cc1ccc2ccccc2c1
• InChI: InChI=1S/C33H33F6N3O2/c34-32(35,36)28-20-27(21-29(22-28)33(37,38)39)31(43)42-14-13-41(11-4-3-10-40-12-5-16-44-17-15-40)23-30(42)19-24-8-9-25-6-1-2-7-26(25)18-24/h1-2,6-9,18,20-22,30H,5,10-17,19,23H2/t30-/m1/s1
• InChIKey: LJCBYRFFLPTPHF-SSEXGKCCSA-N
• XLogP: 5.97
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone (CID 139822822) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC#CCN2CCCOCC2)C[C@H]1Cc1ccc2ccccc2c1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone?

The InChIKey is LJCBYRFFLPTPHF-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H33F6N3O2/c34-32(35,36)28-20-27(21-29(22-28)33(37,38)39)31(43)42-14-13-41(11-4-3-10-40-12-5-16-44-17-15-40)23-30(42)19-24-8-9-25-6-1-2-7-26(25)18-24/h1-2,6-9,18,20-22,30H,5,10-17,19,23H2/t30-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone has a molecular weight of 617.63 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(naphthalen-2-ylmethyl)-4-[4-(1,4-oxazepan-4-yl)but-2-ynyl]piperazin-1-yl]methanone is sourced from PubChem (CID 139822822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).