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

C23H23F3N4O2 — CID 155883413

IUPACN-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESC#Cc1cncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)c1
InChIInChI=1S/C23H23F3N4O2/c1-4-14-7-16(12-27-10-14)19-9-20(31)30-21(29-19)17-8-15(11-28-22(32)13(2)3)5-6-18(17)23(24,25)26/h1,5-8,10,12-13,19,21,29H,9,11H2,2-3H3,(H,28,32)(H,30,31)
InChIKeyLDTIPLKSKKEBDM-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.20
Rot. Bonds5

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

N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883413) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883413
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESC#Cc1cncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)c1
InChIInChI=1S/C23H23F3N4O2/c1-4-14-7-16(12-27-10-14)19-9-20(31)30-21(29-19)17-8-15(11-28-22(32)13(2)3)5-6-18(17)23(24,25)26/h1,5-8,10,12-13,19,21,29H,9,11H2,2-3H3,(H,28,32)(H,30,31)
InChIKeyLDTIPLKSKKEBDM-UHFFFAOYSA-N
XLogP3.20
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883298
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883416
N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883514
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-[5-(cyclopropylmethoxy)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883430
N-[[3-[4-(6-butoxypyridazin-3-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883434
N-[[2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883475
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-(2-cyclopropylethynyl)-2-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883458
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-[[4-chloro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883273

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883413) is N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is C#Cc1cncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)c1.
What is the InChIKey of N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is LDTIPLKSKKEBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-4-14-7-16(12-27-10-14)19-9-20(31)30-21(29-19)17-8-15(11-28-22(32)13(2)3)5-6-18(17)23(24,25)26/h1,5-8,10,12-13,19,21,29H,9,11H2,2-3H3,(H,28,32)(H,30,31).
What are the key properties of N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 444.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(5-ethynyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).