1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

C27H24ClF3N6O4 — CID 58917140

About 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 58917140) has the molecular formula C27H24ClF3N6O4 and a molecular weight of 588.97 g/mol. Its IUPAC name is 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58917140
• Molecular Formula: C27H24ClF3N6O4
• Molecular Weight: 588.97 g/mol
• Exact Mass: 588.15
• IUPAC Name: 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CN1CCC(Oc2cc(Cl)c(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc(-c4nnco4)c3)cc2)CC1
• InChI: InChI=1S/C27H24ClF3N6O4/c1-37-10-7-18(8-11-37)41-24-14-21(28)20(27(29,30)31)13-22(24)35-26(38)34-16-2-4-17(5-3-16)40-19-6-9-32-23(12-19)25-36-33-15-39-25/h2-6,9,12-15,18H,7-8,10-11H2,1H3,(H2,34,35,38)
• InChIKey: UGYVSUDTAWYQKR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 114.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.97
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (CID 58917140) is 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is CN1CCC(Oc2cc(Cl)c(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc(-c4nnco4)c3)cc2)CC1.

What is the InChIKey of 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is UGYVSUDTAWYQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O4/c1-37-10-7-18(8-11-37)41-24-14-21(28)20(27(29,30)31)13-22(24)35-26(38)34-16-2-4-17(5-3-16)40-19-6-9-32-23(12-19)25-36-33-15-39-25/h2-6,9,12-15,18H,7-8,10-11H2,1H3,(H2,34,35,38).

What are the key properties of 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 588.97 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58917140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).