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

C32H34F6N4O2 — CID 57045964

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 57045964) has the molecular formula C32H34F6N4O2 and a molecular weight of 620.64 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 57045964
• Molecular Formula: C32H34F6N4O2
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.26
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=CCNN2CCOCC2)C[C@H]1Cc1ccc2ccccc2c1
• InChI: InChI=1S/C32H34F6N4O2/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(43)42-12-11-40(10-4-3-9-39-41-13-15-44-16-14-41)22-29(42)18-23-7-8-24-5-1-2-6-25(24)17-23/h1-8,17,19-21,29,39H,9-16,18,22H2/t29-/m1/s1
• InChIKey: UAWMKLWKSSJBEJ-GDLZYMKVSA-N
• XLogP: 5.64
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone (CID 57045964) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CC=CCNN2CCOCC2)C[C@H]1Cc1ccc2ccccc2c1.

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

The InChIKey is UAWMKLWKSSJBEJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H34F6N4O2/c33-31(34,35)27-19-26(20-28(21-27)32(36,37)38)30(43)42-12-11-40(10-4-3-9-39-41-13-15-44-16-14-41)22-29(42)18-23-7-8-24-5-1-2-6-25(24)17-23/h1-8,17,19-21,29,39H,9-16,18,22H2/t29-/m1/s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 620.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[4-(morpholin-4-ylamino)but-2-enyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 57045964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).