6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C27H27ClF3N5O3 — CID 162559794

About 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 162559794) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 162559794
• Molecular Formula: C27H27ClF3N5O3
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.18
• IUPAC Name: 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: CCNOn1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
• InChI: InChI=1S/C27H27ClF3N5O3/c1-2-32-39-36-25(38)21-16-34(24(37)18-7-11-20(28)12-8-18)15-13-22(21)33-26(36)35-14-3-4-23(35)17-5-9-19(10-6-17)27(29,30)31/h5-12,23,32H,2-4,13-16H2,1H3
• InChIKey: AQJBIEQRALZFBY-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 162559794) is 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CCNOn1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.

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

The InChIKey is AQJBIEQRALZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c1-2-32-39-36-25(38)21-16-34(24(37)18-7-11-20(28)12-8-18)15-13-22(21)33-26(36)35-14-3-4-23(35)17-5-9-19(10-6-17)27(29,30)31/h5-12,23,32H,2-4,13-16H2,1H3.

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

6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 561.99 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorobenzoyl)-3-(ethylaminooxy)-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 162559794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).