1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea

C22H19ClF3N3O3 — CID 22050715

IUPAC1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Cl
InChIInChI=1S/C22H19ClF3N3O3/c1-12-8-18(19(23)21(30)29(12)20-16(25)4-3-5-17(20)26)32-11-13-6-7-15(24)9-14(13)10-28-22(31)27-2/h3-9H,10-11H2,1-2H3,(H2,27,28,31)
InChIKeyMHPVLUQFUYFSGB-UHFFFAOYSA-N
MW465.86 g/mol
LogP4.22
Rot. Bonds6

About 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea

1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea (PubChem CID 22050715) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea
PubChem CID22050715
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Cl
InChIInChI=1S/C22H19ClF3N3O3/c1-12-8-18(19(23)21(30)29(12)20-16(25)4-3-5-17(20)26)32-11-13-6-7-15(24)9-14(13)10-28-22(31)27-2/h3-9H,10-11H2,1-2H3,(H2,27,28,31)
InChIKeyMHPVLUQFUYFSGB-UHFFFAOYSA-N
XLogP4.22
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea?
The IUPAC name of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea (CID 22050715) is 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea?
The canonical SMILES for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea is CNC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Cl.
What is the InChIKey of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea?
The InChIKey is MHPVLUQFUYFSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-12-8-18(19(23)21(30)29(12)20-16(25)4-3-5-17(20)26)32-11-13-6-7-15(24)9-14(13)10-28-22(31)27-2/h3-9H,10-11H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea?
1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea has a molecular weight of 465.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea is sourced from PubChem (CID 22050715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).