4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

C25H24F4N4O3S — CID 42785920

About 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (PubChem CID 42785920) has the molecular formula C25H24F4N4O3S and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
• PubChem CID: 42785920
• Molecular Formula: C25H24F4N4O3S
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.15
• IUPAC Name: 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2nc(Cc3cccc(F)c3)nc(N3CCOCC3)c2C1
• InChI: InChI=1S/C25H24F4N4O3S/c26-19-5-1-3-17(13-19)14-23-30-22-7-8-33(16-21(22)24(31-23)32-9-11-36-12-10-32)37(34,35)20-6-2-4-18(15-20)25(27,28)29/h1-6,13,15H,7-12,14,16H2
• InChIKey: GKPOJUWSVOLMSP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (CID 42785920) is 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

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

The canonical SMILES for 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2nc(Cc3cccc(F)c3)nc(N3CCOCC3)c2C1.

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

The InChIKey is GKPOJUWSVOLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O3S/c26-19-5-1-3-17(13-19)14-23-30-22-7-8-33(16-21(22)24(31-23)32-9-11-36-12-10-32)37(34,35)20-6-2-4-18(15-20)25(27,28)29/h1-6,13,15H,7-12,14,16H2.

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

4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 536.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 42785920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).