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

C24H30F3N5O3 — CID 155883434

IUPACN-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nn1
InChIInChI=1S/C24H30F3N5O3/c1-4-5-10-35-21-9-8-18(31-32-21)19-12-20(33)30-22(29-19)16-11-15(13-28-23(34)14(2)3)6-7-17(16)24(25,26)27/h6-9,11,14,19,22,29H,4-5,10,12-13H2,1-3H3,(H,28,34)(H,30,33)
InChIKeySPZVQJDTTUIONR-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.80
Rot. Bonds9

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

N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883434) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883434
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC NameN-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nn1
InChIInChI=1S/C24H30F3N5O3/c1-4-5-10-35-21-9-8-18(31-32-21)19-12-20(33)30-22(29-19)16-11-15(13-28-23(34)14(2)3)6-7-17(16)24(25,26)27/h6-9,11,14,19,22,29H,4-5,10,12-13H2,1-3H3,(H,28,34)(H,30,33)
InChIKeySPZVQJDTTUIONR-UHFFFAOYSA-N
XLogP3.80
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883427
N-[[3-[4-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883430
2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883298
2-methyl-N-[[3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883349
2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883407
N-[[3-[4-[6-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883458
N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883514
N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883413
N-[[4-chloro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883273
N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883326
N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
CID 155883315
N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-methylphenyl]methyl]-2-methylpropanamide
CID 155883304

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883434) is N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CCCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nn1.
What is the InChIKey of N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is SPZVQJDTTUIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-4-5-10-35-21-9-8-18(31-32-21)19-12-20(33)30-22(29-19)16-11-15(13-28-23(34)14(2)3)6-7-17(16)24(25,26)27/h6-9,11,14,19,22,29H,4-5,10,12-13H2,1-3H3,(H,28,34)(H,30,33).
What are the key properties of N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 493.53 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).