1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea

C18H15Cl2F3N6O3 — CID 71042671

About 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea

1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 71042671) has the molecular formula C18H15Cl2F3N6O3 and a molecular weight of 491.26 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 71042671
• Molecular Formula: C18H15Cl2F3N6O3
• Molecular Weight: 491.26 g/mol
• Exact Mass: 490.05
• IUPAC Name: 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(NCCNc1ncc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C18H15Cl2F3N6O3/c19-12-6-10(1-2-11(12)18(21,22)23)27-17(31)25-4-3-24-15-13(20)5-9(7-26-15)16-29-28-14(8-30)32-16/h1-2,5-7,30H,3-4,8H2,(H,24,26)(H2,25,27,31)
• InChIKey: DLSVLKBSEOUGEE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 125.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.26
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea (CID 71042671) is 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea is O=C(NCCNc1ncc(-c2nnc(CO)o2)cc1Cl)Nc1ccc(C(F)(F)F)c(Cl)c1.

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

The InChIKey is DLSVLKBSEOUGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N6O3/c19-12-6-10(1-2-11(12)18(21,22)23)27-17(31)25-4-3-24-15-13(20)5-9(7-26-15)16-29-28-14(8-30)32-16/h1-2,5-7,30H,3-4,8H2,(H,24,26)(H2,25,27,31).

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

1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 491.26 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]ethyl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71042671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).