1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride

C30H28ClF6N3O2 — CID 173325974

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride (PubChem CID 173325974) has the molecular formula C30H28ClF6N3O2 and a molecular weight of 612.01 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride
• PubChem CID: 173325974
• Molecular Formula: C30H28ClF6N3O2
• Molecular Weight: 612.01 g/mol
• Exact Mass: 611.18
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride
• SMILES: Cc1ccc(CC(C(=O)N2CCNCC2)=C(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc2)cc1C.Cl
• InChI: InChI=1S/C30H27F6N3O2.ClH/c1-18-5-6-20(12-19(18)2)13-25(28(41)39-10-8-37-9-11-39)26(21-4-3-7-38-17-21)27(40)22-14-23(29(31,32)33)16-24(15-22)30(34,35)36;/h3-7,12,14-17,37H,8-11,13H2,1-2H3;1H
• InChIKey: GEZKZZGCBVZRLW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride (CID 173325974) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride is Cc1ccc(CC(C(=O)N2CCNCC2)=C(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc2)cc1C.Cl.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride?

The InChIKey is GEZKZZGCBVZRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O2.ClH/c1-18-5-6-20(12-19(18)2)13-25(28(41)39-10-8-37-9-11-39)26(21-4-3-7-38-17-21)27(40)22-14-23(29(31,32)33)16-24(15-22)30(34,35)36;/h3-7,12,14-17,37H,8-11,13H2,1-2H3;1H.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride has a molecular weight of 612.01 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4-dimethylphenyl)methyl]-4-piperazin-1-yl-2-pyridin-3-ylbut-2-ene-1,4-dione;hydrochloride is sourced from PubChem (CID 173325974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).