[(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride

C30H30Cl2F6N4O — CID 87947224

About [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride

[(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 87947224) has the molecular formula C30H30Cl2F6N4O and a molecular weight of 647.49 g/mol. Its IUPAC name is [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
• PubChem CID: 87947224
• Molecular Formula: C30H30Cl2F6N4O
• Molecular Weight: 647.49 g/mol
• Exact Mass: 646.17
• IUPAC Name: [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride
• SMILES: Cc1ccc(C[C@@H]2CN(CC#Cc3ccc(N)nc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
• InChI: InChI=1S/C30H28F6N4O.2ClH/c1-19-5-6-22(12-20(19)2)13-26-18-39(9-3-4-21-7-8-27(37)38-17-21)10-11-40(26)28(41)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36;;/h5-8,12,14-17,26H,9-11,13,18H2,1-2H3,(H2,37,38);2*1H/t26-;;/m1../s1
• InChIKey: ICMHHXJVANDIAJ-FBHGDYMESA-N
• XLogP: 6.58
• TPSA: 62.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.49
LogP ≤ 5	6.58
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 [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?

The IUPAC name of [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 87947224) is [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride.

What is the SMILES notation for [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?

The canonical SMILES for [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride is Cc1ccc(C[C@@H]2CN(CC#Cc3ccc(N)nc3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl.

What is the InChIKey of [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?

The InChIKey is ICMHHXJVANDIAJ-FBHGDYMESA-N. The full InChI is InChI=1S/C30H28F6N4O.2ClH/c1-19-5-6-22(12-20(19)2)13-26-18-39(9-3-4-21-7-8-27(37)38-17-21)10-11-40(26)28(41)23-14-24(29(31,32)33)16-25(15-23)30(34,35)36;;/h5-8,12,14-17,26H,9-11,13,18H2,1-2H3,(H2,37,38);2*1H/t26-;;/m1../s1.

What are the key properties of [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride?

[(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 647.49 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[3-(6-amino-3-pyridinyl)prop-2-ynyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 87947224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).