[4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C30H40F3N5O — CID 3009356

About [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 3009356) has the molecular formula C30H40F3N5O and a molecular weight of 543.68 g/mol. Its IUPAC name is [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 3009356
• Molecular Formula: C30H40F3N5O
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.32
• IUPAC Name: [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CC3CC3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1
• InChIKey: JBVORPHTFJNKFO-FNZWTVRRSA-N
• XLogP: 5.65
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 3009356) is [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

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

The canonical SMILES for [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](CC3CC3)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1.

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

The InChIKey is JBVORPHTFJNKFO-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1.

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

[4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 543.68 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-4-[(1S)-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 3009356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).