1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C26H23ClF3N7O4 — CID 58917278

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

1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917278) has the molecular formula C26H23ClF3N7O4 and a molecular weight of 589.96 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 58917278
• Molecular Formula: C26H23ClF3N7O4
• Molecular Weight: 589.96 g/mol
• Exact Mass: 589.15
• IUPAC Name: 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: O=C(Nc1ccc(Oc2cc(-c3nnco3)ncn2)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1OCCN1CCCC1
• InChI: InChI=1S/C26H23ClF3N7O4/c27-19-12-22(39-10-9-37-7-1-2-8-37)20(11-18(19)26(28,29)30)35-25(38)34-16-3-5-17(6-4-16)41-23-13-21(31-14-32-23)24-36-33-15-40-24/h3-6,11-15H,1-2,7-10H2,(H2,34,35,38)
• InChIKey: CDKDNXRKQQEBPA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 127.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917278) is 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2cc(-c3nnco3)ncn2)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1OCCN1CCCC1.

What is the InChIKey of 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is CDKDNXRKQQEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O4/c27-19-12-22(39-10-9-37-7-1-2-8-37)20(11-18(19)26(28,29)30)35-25(38)34-16-3-5-17(6-4-16)41-23-13-21(31-14-32-23)24-36-33-15-40-24/h3-6,11-15H,1-2,7-10H2,(H2,34,35,38).

What are the key properties of 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 589.96 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).