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

C21H22ClF3N4O2 — CID 155883426

IUPACN-[[3-[4-(5-chloro-2-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(Cl)cn3)N2)c1
InChIInChI=1S/C21H22ClF3N4O2/c1-11(2)20(31)27-9-12-3-5-15(21(23,24)25)14(7-12)19-28-17(8-18(30)29-19)16-6-4-13(22)10-26-16/h3-7,10-11,17,19,28H,8-9H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyDONDHVIOAUFJMD-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.88
Rot. Bonds5

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

N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883426) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883426
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC NameN-[[3-[4-(5-chloro-2-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(Cl)cn3)N2)c1
InChIInChI=1S/C21H22ClF3N4O2/c1-11(2)20(31)27-9-12-3-5-15(21(23,24)25)14(7-12)19-28-17(8-18(30)29-19)16-6-4-13(22)10-26-16/h3-7,10-11,17,19,28H,8-9H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyDONDHVIOAUFJMD-UHFFFAOYSA-N
XLogP3.88
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883426) is N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(5-chloro-2-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(Cl)cn3)N2)c1.
What is the InChIKey of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is DONDHVIOAUFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c1-11(2)20(31)27-9-12-3-5-15(21(23,24)25)14(7-12)19-28-17(8-18(30)29-19)16-6-4-13(22)10-26-16/h3-7,10-11,17,19,28H,8-9H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 454.88 g/mol, XLogP of 3.88, 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-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).