[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone

C28H30F6N4O2 — CID 54495194

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone (PubChem CID 54495194) has the molecular formula C28H30F6N4O2 and a molecular weight of 568.56 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 54495194
• Molecular Formula: C28H30F6N4O2
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.23
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(C[C@@H]2CN(Cc3cnn(CCO)c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C28H30F6N4O2/c1-18-3-4-20(9-19(18)2)10-25-17-36(15-21-14-35-37(16-21)7-8-39)5-6-38(25)26(40)22-11-23(27(29,30)31)13-24(12-22)28(32,33)34/h3-4,9,11-14,16,25,39H,5-8,10,15,17H2,1-2H3/t25-/m1/s1
• InChIKey: XYONZJOYJPIFAZ-RUZDIDTESA-N
• XLogP: 5.10
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone (CID 54495194) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone is Cc1ccc(C[C@@H]2CN(Cc3cnn(CCO)c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is XYONZJOYJPIFAZ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F6N4O2/c1-18-3-4-20(9-19(18)2)10-25-17-36(15-21-14-35-37(16-21)7-8-39)5-6-38(25)26(40)22-11-23(27(29,30)31)13-24(12-22)28(32,33)34/h3-4,9,11-14,16,25,39H,5-8,10,15,17H2,1-2H3/t25-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 568.56 g/mol, XLogP of 5.10, 7 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)-2-[(3,4-dimethylphenyl)methyl]-4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 54495194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).