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

C25H30F4N4O4 — CID 155883395

IUPACN-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCOCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1
InChIInChI=1S/C25H30F4N4O4/c1-4-36-9-10-37-20-8-6-15(12-30-20)18-11-19(34)33-23(32-18)21-17(25(27,28)29)7-5-16(22(21)26)13-31-24(35)14(2)3/h5-8,12,14,18,23,32H,4,9-11,13H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyUWIWEFJXYDIGBB-UHFFFAOYSA-N
MW526.53 g/mol
LogP3.78
Rot. Bonds10

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

N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883395) has the molecular formula C25H30F4N4O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883395
Molecular FormulaC25H30F4N4O4
Molecular Weight526.53 g/mol
Exact Mass526.22
IUPAC NameN-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCOCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1
InChIInChI=1S/C25H30F4N4O4/c1-4-36-9-10-37-20-8-6-15(12-30-20)18-11-19(34)33-23(32-18)21-17(25(27,28)29)7-5-16(22(21)26)13-31-24(35)14(2)3/h5-8,12,14,18,23,32H,4,9-11,13H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyUWIWEFJXYDIGBB-UHFFFAOYSA-N
XLogP3.78
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883395) is N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CCOCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1.
What is the InChIKey of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is UWIWEFJXYDIGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O4/c1-4-36-9-10-37-20-8-6-15(12-30-20)18-11-19(34)33-23(32-18)21-17(25(27,28)29)7-5-16(22(21)26)13-31-24(35)14(2)3/h5-8,12,14,18,23,32H,4,9-11,13H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 526.53 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).