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

C23H21ClF3N3O3 — CID 22050259

IUPAC3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea
SMILESCc1cc(OCc2ccc(F)cc2CNC(=O)N(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C23H21ClF3N3O3/c1-13-9-19(20(24)22(31)30(13)21-17(26)5-4-6-18(21)27)33-12-14-7-8-16(25)10-15(14)11-28-23(32)29(2)3/h4-10H,11-12H2,1-3H3,(H,28,32)
InChIKeyYQRCEUKZYNCCMA-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.57
Rot. Bonds6

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

3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea (PubChem CID 22050259) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea
PubChem CID22050259
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea
SMILESCc1cc(OCc2ccc(F)cc2CNC(=O)N(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C23H21ClF3N3O3/c1-13-9-19(20(24)22(31)30(13)21-17(26)5-4-6-18(21)27)33-12-14-7-8-16(25)10-15(14)11-28-23(32)29(2)3/h4-10H,11-12H2,1-3H3,(H,28,32)
InChIKeyYQRCEUKZYNCCMA-UHFFFAOYSA-N
XLogP4.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea (CID 22050259) is 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea is Cc1cc(OCc2ccc(F)cc2CNC(=O)N(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea?
The InChIKey is YQRCEUKZYNCCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-13-9-19(20(24)22(31)30(13)21-17(26)5-4-6-18(21)27)33-12-14-7-8-16(25)10-15(14)11-28-23(32)29(2)3/h4-10H,11-12H2,1-3H3,(H,28,32).
What are the key properties of 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea?
3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea has a molecular weight of 479.89 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 22050259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).