[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone

C26H34F3N5O2 — CID 118528102

About [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone

[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone (PubChem CID 118528102) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
• PubChem CID: 118528102
• Molecular Formula: C26H34F3N5O2
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.27
• IUPAC Name: [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone
• SMILES: CC1=C(C(=O)N2CCC(NC3CCOCC3)CC2)NCN=C1N1CCc2ccc(C(F)(F)F)cc2C1
• InChI: InChI=1S/C26H34F3N5O2/c1-17-23(25(35)33-10-5-21(6-11-33)32-22-7-12-36-13-8-22)30-16-31-24(17)34-9-4-18-2-3-20(26(27,28)29)14-19(18)15-34/h2-3,14,21-22,30,32H,4-13,15-16H2,1H3
• InChIKey: QDIMMKBEOMHALU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?

The IUPAC name of [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone (CID 118528102) is [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?

The canonical SMILES for [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone is CC1=C(C(=O)N2CCC(NC3CCOCC3)CC2)NCN=C1N1CCc2ccc(C(F)(F)F)cc2C1.

What is the InChIKey of [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?

The InChIKey is QDIMMKBEOMHALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-17-23(25(35)33-10-5-21(6-11-33)32-22-7-12-36-13-8-22)30-16-31-24(17)34-9-4-18-2-3-20(26(27,28)29)14-19(18)15-34/h2-3,14,21-22,30,32H,4-13,15-16H2,1H3.

What are the key properties of [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone?

[5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone has a molecular weight of 505.59 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,2-dihydropyrimidin-6-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 118528102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).