3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid

C26H26F3N3O3 — CID 126618787

About 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid

3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid (PubChem CID 126618787) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
• PubChem CID: 126618787
• Molecular Formula: C26H26F3N3O3
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.19
• IUPAC Name: 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
• SMILES: CC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4ccccc4C(F)(F)F)cc3)ncc2C1
• InChI: InChI=1S/C26H26F3N3O3/c1-17(12-24(33)34)14-32-11-10-23-20(15-32)13-30-25(31-23)18-6-8-21(9-7-18)35-16-19-4-2-3-5-22(19)26(27,28)29/h2-9,13,17H,10-12,14-16H2,1H3,(H,33,34)
• InChIKey: PEHIPWDWOZMBTP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The IUPAC name of 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid (CID 126618787) is 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid.

What is the SMILES notation for 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The canonical SMILES for 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid is CC(CC(=O)O)CN1CCc2nc(-c3ccc(OCc4ccccc4C(F)(F)F)cc3)ncc2C1.

What is the InChIKey of 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

The InChIKey is PEHIPWDWOZMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-17(12-24(33)34)14-32-11-10-23-20(15-32)13-30-25(31-23)18-6-8-21(9-7-18)35-16-19-4-2-3-5-22(19)26(27,28)29/h2-9,13,17H,10-12,14-16H2,1H3,(H,33,34).

What are the key properties of 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid?

3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid has a molecular weight of 485.51 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid is sourced from PubChem (CID 126618787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).