2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C22H22F6N4O2 — CID 155883298

About 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883298) has the molecular formula C22H22F6N4O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 155883298
• Molecular Formula: C22H22F6N4O2
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C(F)(F)F)nc3)N2)c1
• InChI: InChI=1S/C22H22F6N4O2/c1-11(2)20(34)30-9-12-3-5-15(21(23,24)25)14(7-12)19-31-16(8-18(33)32-19)13-4-6-17(29-10-13)22(26,27)28/h3-7,10-11,16,19,31H,8-9H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: HDMQLWQKOJIBIU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883298) is 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(C(F)(F)F)nc3)N2)c1.

What is the InChIKey of 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is HDMQLWQKOJIBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O2/c1-11(2)20(34)30-9-12-3-5-15(21(23,24)25)14(7-12)19-31-16(8-18(33)32-19)13-4-6-17(29-10-13)22(26,27)28/h3-7,10-11,16,19,31H,8-9H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 488.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).