[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone

C30H34F6N4O2 — CID 18703446

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone (PubChem CID 18703446) has the molecular formula C30H34F6N4O2 and a molecular weight of 596.62 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone
• PubChem CID: 18703446
• Molecular Formula: C30H34F6N4O2
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.26
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(CC2CN(CC#CCNN3CCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C30H34F6N4O2/c1-21-5-6-23(15-22(21)2)16-27-20-38(8-4-3-7-37-39-11-13-42-14-12-39)9-10-40(27)28(41)24-17-25(29(31,32)33)19-26(18-24)30(34,35)36/h5-6,15,17-19,27,37H,7-14,16,20H2,1-2H3
• InChIKey: ZWXOQDLYWFHSAG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 48.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone (CID 18703446) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone is Cc1ccc(CC2CN(CC#CCNN3CCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone?

The InChIKey is ZWXOQDLYWFHSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O2/c1-21-5-6-23(15-22(21)2)16-27-20-38(8-4-3-7-37-39-11-13-42-14-12-39)9-10-40(27)28(41)24-17-25(29(31,32)33)19-26(18-24)30(34,35)36/h5-6,15,17-19,27,37H,7-14,16,20H2,1-2H3.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone has a molecular weight of 596.62 g/mol, XLogP of 4.55, 6 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]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-(morpholin-4-ylamino)but-2-ynyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18703446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).