N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide

C21H22ClF3N4O3 — CID 155883384

IUPACN-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(OC(F)F)nc3)N2)c1Cl
InChIInChI=1S/C21H22ClF3N4O3/c1-10(2)20(31)27-9-12-3-5-13(23)17(18(12)22)19-28-14(7-15(30)29-19)11-4-6-16(26-8-11)32-21(24)25/h3-6,8,10,14,19,21,28H,7,9H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMAEBCADJUKBKGR-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.60
Rot. Bonds7

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

N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883384) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883384
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC NameN-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(OC(F)F)nc3)N2)c1Cl
InChIInChI=1S/C21H22ClF3N4O3/c1-10(2)20(31)27-9-12-3-5-13(23)17(18(12)22)19-28-14(7-15(30)29-19)11-4-6-16(26-8-11)32-21(24)25/h3-6,8,10,14,19,21,28H,7,9H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMAEBCADJUKBKGR-UHFFFAOYSA-N
XLogP3.60
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (CID 155883384) is N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(OC(F)F)nc3)N2)c1Cl.
What is the InChIKey of N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is MAEBCADJUKBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-10(2)20(31)27-9-12-3-5-13(23)17(18(12)22)19-28-14(7-15(30)29-19)11-4-6-16(26-8-11)32-21(24)25/h3-6,8,10,14,19,21,28H,7,9H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 470.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).