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

C27H24ClF3N6O4 — CID 58917068

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

1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 58917068) has the molecular formula C27H24ClF3N6O4 and a molecular weight of 588.97 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58917068
• Molecular Formula: C27H24ClF3N6O4
• Molecular Weight: 588.97 g/mol
• Exact Mass: 588.15
• IUPAC Name: 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(Nc1cccc(Oc2ccnc(-c3nnco3)c2)c1)Nc1cc(C(F)(F)F)c(Cl)cc1OCCN1CCCC1
• InChI: InChI=1S/C27H24ClF3N6O4/c28-21-15-24(39-11-10-37-8-1-2-9-37)22(14-20(21)27(29,30)31)35-26(38)34-17-4-3-5-18(12-17)41-19-6-7-32-23(13-19)25-36-33-16-40-25/h3-7,12-16H,1-2,8-11H2,(H2,34,35,38)
• InChIKey: ROUDXTCGXNQJLT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 114.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• 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-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea (CID 58917068) is 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1cccc(Oc2ccnc(-c3nnco3)c2)c1)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-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is ROUDXTCGXNQJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O4/c28-21-15-24(39-11-10-37-8-1-2-9-37)22(14-20(21)27(29,30)31)35-26(38)34-17-4-3-5-18(12-17)41-19-6-7-32-23(13-19)25-36-33-16-40-25/h3-7,12-16H,1-2,8-11H2,(H2,34,35,38).

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

1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[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, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[3-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58917068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).