(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

C33H40F3N5O — CID 3009354

About (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 3009354) has the molecular formula C33H40F3N5O and a molecular weight of 579.71 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 3009354
• Molecular Formula: C33H40F3N5O
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.32
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1
• InChIKey: IOAZQBRQOPSGMR-IADCTJSHSA-N
• XLogP: 6.10
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 3009354) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](Cc3ccccc3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is IOAZQBRQOPSGMR-IADCTJSHSA-N. The full InChI is InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 579.71 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3009354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).