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

C31H33F6N3O2 — CID 142644915

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone (PubChem CID 142644915) has the molecular formula C31H33F6N3O2 and a molecular weight of 593.61 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone
• PubChem CID: 142644915
• Molecular Formula: C31H33F6N3O2
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.25
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone
• SMILES: COc1ccncc1CC(C)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1
• InChI: InChI=1S/C31H33F6N3O2/c1-19-5-6-22(11-20(19)2)13-27-18-39(21(3)12-24-17-38-8-7-28(24)42-4)9-10-40(27)29(41)23-14-25(30(32,33)34)16-26(15-23)31(35,36)37/h5-8,11,14-17,21,27H,9-10,12-13,18H2,1-4H3/t21?,27-/m1/s1
• InChIKey: BNEBKWFKEPDTNA-IAIRZMIISA-N
• XLogP: 6.74
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone (CID 142644915) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone is COc1ccncc1CC(C)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1.

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

The InChIKey is BNEBKWFKEPDTNA-IAIRZMIISA-N. The full InChI is InChI=1S/C31H33F6N3O2/c1-19-5-6-22(11-20(19)2)13-27-18-39(21(3)12-24-17-38-8-7-28(24)42-4)9-10-40(27)29(41)23-14-25(30(32,33)34)16-26(15-23)31(35,36)37/h5-8,11,14-17,21,27H,9-10,12-13,18H2,1-4H3/t21?,27-/m1/s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[1-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone has a molecular weight of 593.61 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methoxy-3-pyridinyl)propan-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 142644915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).