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

C25H22F3N7O4 — CID 58917295

IUPAC1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N7O4/c26-25(27,28)17-8-16(13-35-4-6-37-7-5-35)9-19(10-17)33-24(36)32-18-2-1-3-20(11-18)39-22-12-21(29-14-30-22)23-34-31-15-38-23/h1-3,8-12,14-15H,4-7,13H2,(H2,32,33,36)
InChIKeyQAXUVICQZXVYTR-UHFFFAOYSA-N
MW541.49 g/mol
LogP4.81
Rot. Bonds7

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

1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917295) has the molecular formula C25H22F3N7O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917295
Molecular FormulaC25H22F3N7O4
Molecular Weight541.49 g/mol
Exact Mass541.17
IUPAC Name1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F3N7O4/c26-25(27,28)17-8-16(13-35-4-6-37-7-5-35)9-19(10-17)33-24(36)32-18-2-1-3-20(11-18)39-22-12-21(29-14-30-22)23-34-31-15-38-23/h1-3,8-12,14-15H,4-7,13H2,(H2,32,33,36)
InChIKeyQAXUVICQZXVYTR-UHFFFAOYSA-N
XLogP4.81
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917295) is 1-[3-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1)Nc1cc(CN2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is QAXUVICQZXVYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O4/c26-25(27,28)17-8-16(13-35-4-6-37-7-5-35)9-19(10-17)33-24(36)32-18-2-1-3-20(11-18)39-22-12-21(29-14-30-22)23-34-31-15-38-23/h1-3,8-12,14-15H,4-7,13H2,(H2,32,33,36).
What are the key properties of 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 541.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).