4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C30H34F3N3O5 — CID 126618980

About 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 126618980) has the molecular formula C30H34F3N3O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 126618980
• Molecular Formula: C30H34F3N3O5
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H33N3O3.C2HF3O2/c1-4-21-5-7-22(8-6-21)18-34-26-10-9-23(14-20(26)3)28-29-15-24-17-31(12-11-25(24)30-28)16-19(2)13-27(32)33;3-2(4,5)1(6)7/h5-10,14-15,19H,4,11-13,16-18H2,1-3H3,(H,32,33);(H,6,7)
• InChIKey: VSVMRTCWZCDSAT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 126618980) is 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is CCc1ccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)O)C4)cc2C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VSVMRTCWZCDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C2HF3O2/c1-4-21-5-7-22(8-6-21)18-34-26-10-9-23(14-20(26)3)28-29-15-24-17-31(12-11-25(24)30-28)16-19(2)13-27(32)33;3-2(4,5)1(6)7/h5-10,14-15,19H,4,11-13,16-18H2,1-3H3,(H,32,33);(H,6,7).

What are the key properties of 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?

4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 573.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126618980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).