[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone

C28H29F3N4O3 — CID 46073236

About [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 46073236) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 46073236
• Molecular Formula: C28H29F3N4O3
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.22
• IUPAC Name: [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C28H29F3N4O3/c1-18-10-13-34(14-11-18)27-32-22-12-15-35(26(36)19-6-5-7-20(16-19)28(29,30)31)17-21(22)25(33-27)38-24-9-4-3-8-23(24)37-2/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: AKRNJCIQGVWBPI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 46073236) is [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone is COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1CN(C(=O)c1cccc(C(F)(F)F)c1)CC2.

What is the InChIKey of [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?

The InChIKey is AKRNJCIQGVWBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-18-10-13-34(14-11-18)27-32-22-12-15-35(26(36)19-6-5-7-20(16-19)28(29,30)31)17-21(22)25(33-27)38-24-9-4-3-8-23(24)37-2/h3-9,16,18H,10-15,17H2,1-2H3.

What are the key properties of [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?

[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 526.56 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46073236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).