N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C25H22F3N5O — CID 123449488

About N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 123449488) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• PubChem CID: 123449488
• Molecular Formula: C25H22F3N5O
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4cc(F)c(F)c(F)c4)ncn3)cccc12
• InChI: InChI=1S/C25H22F3N5O/c1-14(16-4-3-5-17-18(25(34)29-2)7-9-31-24(16)17)6-8-30-22-12-21(32-13-33-22)15-10-19(26)23(28)20(27)11-15/h3-5,7,9-14H,6,8H2,1-2H3,(H,29,34)(H,30,32,33)
• InChIKey: DUTUDLGFEAHUIJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The IUPAC name of N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 123449488) is N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The canonical SMILES for N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4cc(F)c(F)c(F)c4)ncn3)cccc12.

What is the InChIKey of N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

The InChIKey is DUTUDLGFEAHUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-14(16-4-3-5-17-18(25(34)29-2)7-9-31-24(16)17)6-8-30-22-12-21(32-13-33-22)15-10-19(26)23(28)20(27)11-15/h3-5,7,9-14H,6,8H2,1-2H3,(H,29,34)(H,30,32,33).

What are the key properties of N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?

N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 123449488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).