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

C21H22ClF3N4O3 — CID 155883432

IUPACN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)F)nc3)N2)c1F
InChIInChI=1S/C21H22ClF3N4O3/c1-2-3-15(30)26-10-12-4-6-13(22)18(19(12)23)20-28-14(8-16(31)29-20)11-5-7-17(27-9-11)32-21(24)25/h4-7,9,14,20-21,28H,2-3,8,10H2,1H3,(H,26,30)(H,29,31)
InChIKeyFLEGQFNPVJTYCG-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.74
Rot. Bonds8

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

N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide (PubChem CID 155883432) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
PubChem CID155883432
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)F)nc3)N2)c1F
InChIInChI=1S/C21H22ClF3N4O3/c1-2-3-15(30)26-10-12-4-6-13(22)18(19(12)23)20-28-14(8-16(31)29-20)11-5-7-17(27-9-11)32-21(24)25/h4-7,9,14,20-21,28H,2-3,8,10H2,1H3,(H,26,30)(H,29,31)
InChIKeyFLEGQFNPVJTYCG-UHFFFAOYSA-N
XLogP3.74
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide (CID 155883432) is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide is CCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)F)nc3)N2)c1F.
What is the InChIKey of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The InChIKey is FLEGQFNPVJTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-2-3-15(30)26-10-12-4-6-13(22)18(19(12)23)20-28-14(8-16(31)29-20)11-5-7-17(27-9-11)32-21(24)25/h4-7,9,14,20-21,28H,2-3,8,10H2,1H3,(H,26,30)(H,29,31).
What are the key properties of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide has a molecular weight of 470.88 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide is sourced from PubChem (CID 155883432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).