(2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

C29H30F3N3O4 — CID 175236454

About (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

(2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (PubChem CID 175236454) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
• PubChem CID: 175236454
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
• SMILES: Cc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)OC(=O)C(F)(F)F)C4)cc2C)c1
• InChI: InChI=1S/C29H30F3N3O4/c1-18-5-4-6-21(11-18)17-38-25-8-7-22(13-20(25)3)27-33-14-23-16-35(10-9-24(23)34-27)15-19(2)12-26(36)39-28(37)29(30,31)32/h4-8,11,13-14,19H,9-10,12,15-17H2,1-3H3
• InChIKey: CBNWAWWJMIKHFL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (CID 175236454) is (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is Cc1cccc(COc2ccc(-c3ncc4c(n3)CCN(CC(C)CC(=O)OC(=O)C(F)(F)F)C4)cc2C)c1.

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

The InChIKey is CBNWAWWJMIKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-18-5-4-6-21(11-18)17-38-25-8-7-22(13-20(25)3)27-33-14-23-16-35(10-9-24(23)34-27)15-19(2)12-26(36)39-28(37)29(30,31)32/h4-8,11,13-14,19H,9-10,12,15-17H2,1-3H3.

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

(2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate has a molecular weight of 541.57 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is sourced from PubChem (CID 175236454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).