1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane

C20H17F5N4O2 — CID 156724558

IUPAC1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane
SMILESCC.O=C(Nc1ccc(F)c(F)c1)Nc1ncc(Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H11F5N4O2.C2H6/c19-14-6-3-11(7-15(14)20)26-17(28)27-16-24-8-13(9-25-16)29-12-4-1-10(2-5-12)18(21,22)23;1-2/h1-9H,(H2,24,25,26,27,28);1-2H3
InChIKeyDSXMNVAAQLDYCW-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.24
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane

1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane (PubChem CID 156724558) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane
PubChem CID156724558
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane
SMILESCC.O=C(Nc1ccc(F)c(F)c1)Nc1ncc(Oc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C18H11F5N4O2.C2H6/c19-14-6-3-11(7-15(14)20)26-17(28)27-16-24-8-13(9-25-16)29-12-4-1-10(2-5-12)18(21,22)23;1-2/h1-9H,(H2,24,25,26,27,28);1-2H3
InChIKeyDSXMNVAAQLDYCW-UHFFFAOYSA-N
XLogP6.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane with MolForge

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Related Compounds

methane;methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
CID 160581927
5-[4-(trifluoromethyl)phenoxy]pyrimidine-2-carboxylic acid
CID 117231567
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 58905753
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane (CID 156724558) is 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane is CC.O=C(Nc1ccc(F)c(F)c1)Nc1ncc(Oc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane?
The InChIKey is DSXMNVAAQLDYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O2.C2H6/c19-14-6-3-11(7-15(14)20)26-17(28)27-16-24-8-13(9-25-16)29-12-4-1-10(2-5-12)18(21,22)23;1-2/h1-9H,(H2,24,25,26,27,28);1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane?
1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane has a molecular weight of 440.37 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[5-[4-(trifluoromethyl)phenoxy]pyrimidin-2-yl]urea;ethane is sourced from PubChem (CID 156724558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).