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

C23H26F4N4O3 — CID 155883422

IUPACN-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCF)nc3)N2)c1
InChIInChI=1S/C23H26F4N4O3/c1-13(2)22(33)29-11-14-3-5-17(23(25,26)27)16(9-14)21-30-18(10-19(32)31-21)15-4-6-20(28-12-15)34-8-7-24/h3-6,9,12-13,18,21,30H,7-8,10-11H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyYMRIRBFFAXFQPU-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.57
Rot. Bonds8

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

N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883422) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883422
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC NameN-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCF)nc3)N2)c1
InChIInChI=1S/C23H26F4N4O3/c1-13(2)22(33)29-11-14-3-5-17(23(25,26)27)16(9-14)21-30-18(10-19(32)31-21)15-4-6-20(28-12-15)34-8-7-24/h3-6,9,12-13,18,21,30H,7-8,10-11H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyYMRIRBFFAXFQPU-UHFFFAOYSA-N
XLogP3.57
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.57
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-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883422) is N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCF)nc3)N2)c1.
What is the InChIKey of N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is YMRIRBFFAXFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-13(2)22(33)29-11-14-3-5-17(23(25,26)27)16(9-14)21-30-18(10-19(32)31-21)15-4-6-20(28-12-15)34-8-7-24/h3-6,9,12-13,18,21,30H,7-8,10-11H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 482.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).