2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

About 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883427) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name	2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID	155883427
Molecular Formula	C26H33F3N4O4
Molecular Weight	522.57 g/mol
Exact Mass	522.25
IUPAC Name	2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILES	CCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nc1
InChI	InChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-18-6-8-21(30-15-18)22-13-23(34)33-24(32-22)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,22,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34)
InChIKey	BVUJRVPCNANUDM-UHFFFAOYSA-N
XLogP	4.03
TPSA	101.58 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883427) is 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nc1.

What is the InChIKey of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is BVUJRVPCNANUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-18-6-8-21(30-15-18)22-13-23(34)33-24(32-22)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,22,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34).

What are the key properties of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 522.57 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).