1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline

C35H25ClF3N9O5 — CID 157107402

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline

1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline (PubChem CID 157107402) has the molecular formula C35H25ClF3N9O5 and a molecular weight of 744.09 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline
• PubChem CID: 157107402
• Molecular Formula: C35H25ClF3N9O5
• Molecular Weight: 744.09 g/mol
• Exact Mass: 743.16
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline
• SMILES: CN(C(=O)Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1
• InChI: InChI=1S/C22H15ClF3N5O3.C13H10N4O2/c1-31(14-4-7-18(23)17(10-14)22(24,25)26)21(32)29-13-2-5-15(6-3-13)34-16-8-9-27-19(11-16)20-30-28-12-33-20;14-9-1-3-10(4-2-9)19-11-5-6-15-12(7-11)13-17-16-8-18-13/h2-12H,1H3,(H,29,32);1-8H,14H2
• InChIKey: AGLMGOWHOVUUFM-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 180.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.09
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline (CID 157107402) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline is CN(C(=O)Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.Nc1ccc(Oc2ccnc(-c3nnco3)c2)cc1.

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

The InChIKey is AGLMGOWHOVUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3.C13H10N4O2/c1-31(14-4-7-18(23)17(10-14)22(24,25)26)21(32)29-13-2-5-15(6-3-13)34-16-8-9-27-19(11-16)20-30-28-12-33-20;14-9-1-3-10(4-2-9)19-11-5-6-15-12(7-11)13-17-16-8-18-13/h2-12H,1H3,(H,29,32);1-8H,14H2.

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline has a molecular weight of 744.09 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-[4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]phenyl]urea;4-[[2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 157107402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).