[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C28H28F4N4O3 — CID 25095711

About [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095711) has the molecular formula C28H28F4N4O3 and a molecular weight of 544.55 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25095711
• Molecular Formula: C28H28F4N4O3
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.21
• IUPAC Name: [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C28H28F4N4O3/c29-20-10-6-18(7-11-20)24(17-4-2-1-3-5-17)36-25(37)22-14-15-35(16-23(22)34-26(36)33)27(38)39-21-12-8-19(9-13-21)28(30,31)32/h1-7,10-11,19,21,24H,8-9,12-16H2,(H2,33,34)
• InChIKey: WQDBPXWYFVZEAK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095711) is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.

What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is WQDBPXWYFVZEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O3/c29-20-10-6-18(7-11-20)24(17-4-2-1-3-5-17)36-25(37)22-14-15-35(16-23(22)34-26(36)33)27(38)39-21-12-8-19(9-13-21)28(30,31)32/h1-7,10-11,19,21,24H,8-9,12-16H2,(H2,33,34).

What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 544.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).