1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C26H25F3N8O3 — CID 58917255

IUPAC1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5nnco5)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H25F3N8O3/c1-36-5-7-37(8-6-36)14-17-9-18(26(27,28)29)11-20(10-17)34-25(38)33-19-3-2-4-21(12-19)40-23-13-22(30-15-31-23)24-35-32-16-39-24/h2-4,9-13,15-16H,5-8,14H2,1H3,(H2,33,34,38)
InChIKeyZTJUAXXKPXGIOV-UHFFFAOYSA-N
MW554.53 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917255) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917255
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5nnco5)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H25F3N8O3/c1-36-5-7-37(8-6-36)14-17-9-18(26(27,28)29)11-20(10-17)34-25(38)33-19-3-2-4-21(12-19)40-23-13-22(30-15-31-23)24-35-32-16-39-24/h2-4,9-13,15-16H,5-8,14H2,1H3,(H2,33,34,38)
InChIKeyZTJUAXXKPXGIOV-UHFFFAOYSA-N
XLogP4.73
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917255) is 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is CN1CCN(Cc2cc(NC(=O)Nc3cccc(Oc4cc(-c5nnco5)ncn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is ZTJUAXXKPXGIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-36-5-7-37(8-6-36)14-17-9-18(26(27,28)29)11-20(10-17)34-25(38)33-19-3-2-4-21(12-19)40-23-13-22(30-15-31-23)24-35-32-16-39-24/h2-4,9-13,15-16H,5-8,14H2,1H3,(H2,33,34,38).
What are the key properties of 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 554.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).