3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea

C22H20ClF2N3O3 — CID 60600941

IUPAC3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H20ClF2N3O3/c1-28(13-15-5-8-18(9-6-15)31-21(24)25)22(29)27-16-7-10-20(19(23)12-16)30-14-17-4-2-3-11-26-17/h2-12,21H,13-14H2,1H3,(H,27,29)
InChIKeyAYBOIXVSIOFRIW-UHFFFAOYSA-N
MW447.87 g/mol
LogP5.58
Rot. Bonds8

About 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea

3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea (PubChem CID 60600941) has the molecular formula C22H20ClF2N3O3 and a molecular weight of 447.87 g/mol. Its IUPAC name is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
PubChem CID60600941
Molecular FormulaC22H20ClF2N3O3
Molecular Weight447.87 g/mol
Exact Mass447.12
IUPAC Name3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H20ClF2N3O3/c1-28(13-15-5-8-18(9-6-15)31-21(24)25)22(29)27-16-7-10-20(19(23)12-16)30-14-17-4-2-3-11-26-17/h2-12,21H,13-14H2,1H3,(H,27,29)
InChIKeyAYBOIXVSIOFRIW-UHFFFAOYSA-N
XLogP5.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea
CID 97023380
1-benzyl-3-[3-chloro-4-(furan-2-ylmethoxy)phenyl]-1-methylurea
CID 60614683
2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 55696852
5-[[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]amino]-2-fluoro-N-methylbenzamide
CID 49285325
2-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-N-methylacetamide
CID 60601007
2-(2-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 78762115

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea (CID 60600941) is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea is CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
The InChIKey is AYBOIXVSIOFRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O3/c1-28(13-15-5-8-18(9-6-15)31-21(24)25)22(29)27-16-7-10-20(19(23)12-16)30-14-17-4-2-3-11-26-17/h2-12,21H,13-14H2,1H3,(H,27,29).
What are the key properties of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea?
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea has a molecular weight of 447.87 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 60600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).