[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride

C29H27Cl2F6N3O2 — CID 21076988

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 21076988) has the molecular formula C29H27Cl2F6N3O2 and a molecular weight of 634.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 21076988
• Molecular Formula: C29H27Cl2F6N3O2
• Molecular Weight: 634.45 g/mol
• Exact Mass: 633.14
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1ccc(CC2CN(CC#Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.Cl.Cl
• InChI: InChI=1S/C29H25F6N3O2.2ClH/c1-19-6-7-21(13-26(19)39)12-25-18-37(9-3-5-20-4-2-8-36-17-20)10-11-38(25)27(40)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35;;/h2,4,6-8,13-17,25,39H,9-12,18H2,1H3;2*1H
• InChIKey: GPGDTRCGIIZRHD-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.45
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
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]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride (CID 21076988) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(CC2CN(CC#Cc3cccnc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O.Cl.Cl.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride?

The InChIKey is GPGDTRCGIIZRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N3O2.2ClH/c1-19-6-7-21(13-26(19)39)12-25-18-37(9-3-5-20-4-2-8-36-17-20)10-11-38(25)27(40)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35;;/h2,4,6-8,13-17,25,39H,9-12,18H2,1H3;2*1H.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride?

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 634.45 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3-hydroxy-4-methylphenyl)methyl]-4-(3-pyridin-3-ylprop-2-ynyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 21076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).