N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C24H27ClF4N4O4 — CID 155883494

About N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883494) has the molecular formula C24H27ClF4N4O4 and a molecular weight of 546.95 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883494
• Molecular Formula: C24H27ClF4N4O4
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCCOCC(F)(F)F)nc3)N2)c1F
• InChI: InChI=1S/C24H27ClF4N4O4/c1-13(2)23(35)31-11-15-3-5-16(25)20(21(15)26)22-32-17(9-18(34)33-22)14-4-6-19(30-10-14)37-8-7-36-12-24(27,28)29/h3-6,10,13,17,22,32H,7-9,11-12H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: VDQJSQJDVPENDC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883494) is N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OCCOCC(F)(F)F)nc3)N2)c1F.

What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

The InChIKey is VDQJSQJDVPENDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF4N4O4/c1-13(2)23(35)31-11-15-3-5-16(25)20(21(15)26)22-32-17(9-18(34)33-22)14-4-6-19(30-10-14)37-8-7-36-12-24(27,28)29/h3-6,10,13,17,22,32H,7-9,11-12H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?

N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 546.95 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).