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

C23H21ClF3N3O3 — CID 22051058

IUPAC1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Cl
InChIInChI=1S/C23H21ClF3N3O3/c1-3-28-23(32)29-11-15-10-16(25)8-7-14(15)12-33-19-9-13(2)30(22(31)20(19)24)21-17(26)5-4-6-18(21)27/h4-10H,3,11-12H2,1-2H3,(H2,28,29,32)
InChIKeyFIVRHBVJNGCXHV-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.61
Rot. Bonds7

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

1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea (PubChem CID 22051058) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 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-ethylurea.

Molecular Properties

Compound Name1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
PubChem CID22051058
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Cl
InChIInChI=1S/C23H21ClF3N3O3/c1-3-28-23(32)29-11-15-10-16(25)8-7-14(15)12-33-19-9-13(2)30(22(31)20(19)24)21-17(26)5-4-6-18(21)27/h4-10H,3,11-12H2,1-2H3,(H2,28,29,32)
InChIKeyFIVRHBVJNGCXHV-UHFFFAOYSA-N
XLogP4.61
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.61
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-ethylurea?
The IUPAC name of 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea (CID 22051058) is 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea.
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-ethylurea?
The canonical SMILES for 1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea is CCNC(=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-ethylurea?
The InChIKey is FIVRHBVJNGCXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-3-28-23(32)29-11-15-10-16(25)8-7-14(15)12-33-19-9-13(2)30(22(31)20(19)24)21-17(26)5-4-6-18(21)27/h4-10H,3,11-12H2,1-2H3,(H2,28,29,32).
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-ethylurea?
1-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea has a molecular weight of 479.89 g/mol, XLogP of 4.61, 7 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-ethylurea is sourced from PubChem (CID 22051058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).