[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea

C24H24F6N4O3 — CID 139313423

About [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea

[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea (PubChem CID 139313423) has the molecular formula C24H24F6N4O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea.

Molecular Properties

• Compound Name: [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea
• PubChem CID: 139313423
• Molecular Formula: C24H24F6N4O3
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.18
• IUPAC Name: [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea
• SMILES: Cc1ccc(C2=C(CNC(N)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
• InChI: InChI=1S/C24H24F6N4O3/c1-14-3-8-19(32-12-14)17-11-22(24(28,29)30,34-20(35)18(17)13-33-21(31)36)15-4-6-16(7-5-15)37-10-2-9-23(25,26)27/h3-8,12H,2,9-11,13H2,1H3,(H,34,35)(H3,31,33,36)/t22-/m0/s1
• InChIKey: MLFYPSSONYWAKM-QFIPXVFZSA-N
• XLogP: 4.51
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea?

The IUPAC name of [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea (CID 139313423) is [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea.

What is the SMILES notation for [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea?

The canonical SMILES for [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea is Cc1ccc(C2=C(CNC(N)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.

What is the InChIKey of [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea?

The InChIKey is MLFYPSSONYWAKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F6N4O3/c1-14-3-8-19(32-12-14)17-11-22(24(28,29)30,34-20(35)18(17)13-33-21(31)36)15-4-6-16(7-5-15)37-10-2-9-23(25,26)27/h3-8,12H,2,9-11,13H2,1H3,(H,34,35)(H3,31,33,36)/t22-/m0/s1.

What are the key properties of [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea?

[(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea has a molecular weight of 530.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(5-methyl-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methylurea is sourced from PubChem (CID 139313423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).