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

C22H24ClF2N3O3 — CID 155883258

IUPACN-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)F)cc3)N2)c1
InChIInChI=1S/C22H24ClF2N3O3/c1-12(2)21(30)26-11-13-3-8-17(23)16(9-13)20-27-18(10-19(29)28-20)14-4-6-15(7-5-14)31-22(24)25/h3-9,12,18,20,22,27H,10-11H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyMKDBHZSPZBNVQM-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.06
Rot. Bonds7

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

N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883258) has the molecular formula C22H24ClF2N3O3 and a molecular weight of 451.90 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883258
Molecular FormulaC22H24ClF2N3O3
Molecular Weight451.90 g/mol
Exact Mass451.15
IUPAC NameN-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)F)cc3)N2)c1
InChIInChI=1S/C22H24ClF2N3O3/c1-12(2)21(30)26-11-13-3-8-17(23)16(9-13)20-27-18(10-19(29)28-20)14-4-6-15(7-5-14)31-22(24)25/h3-9,12,18,20,22,27H,10-11H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyMKDBHZSPZBNVQM-UHFFFAOYSA-N
XLogP4.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883258) is N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(OC(F)F)cc3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is MKDBHZSPZBNVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3/c1-12(2)21(30)26-11-13-3-8-17(23)16(9-13)20-27-18(10-19(29)28-20)14-4-6-15(7-5-14)31-22(24)25/h3-9,12,18,20,22,27H,10-11H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 451.90 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[4-(difluoromethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).