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

C23H26F4N4O3 — CID 155883478

IUPACN-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1
InChIInChI=1S/C23H26F4N4O3/c1-4-34-18-8-6-13(10-28-18)16-9-17(32)31-21(30-16)19-15(23(25,26)27)7-5-14(20(19)24)11-29-22(33)12(2)3/h5-8,10,12,16,21,30H,4,9,11H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyNWMFDSLHWUJOID-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.76
Rot. Bonds7

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

N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883478) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883478
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC NameN-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1
InChIInChI=1S/C23H26F4N4O3/c1-4-34-18-8-6-13(10-28-18)16-9-17(32)31-21(30-16)19-15(23(25,26)27)7-5-14(20(19)24)11-29-22(33)12(2)3/h5-8,10,12,16,21,30H,4,9,11H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyNWMFDSLHWUJOID-UHFFFAOYSA-N
XLogP3.76
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(6-ethoxy-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-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883478) is N-[[3-[4-(6-ethoxy-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-ethoxy-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-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CCOc1ccc(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-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is NWMFDSLHWUJOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-4-34-18-8-6-13(10-28-18)16-9-17(32)31-21(30-16)19-15(23(25,26)27)7-5-14(20(19)24)11-29-22(33)12(2)3/h5-8,10,12,16,21,30H,4,9,11H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 482.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).