1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea

C21H11ClF6N4O2 — CID 126674705

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea (PubChem CID 126674705) has the molecular formula C21H11ClF6N4O2 and a molecular weight of 500.79 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea
• PubChem CID: 126674705
• Molecular Formula: C21H11ClF6N4O2
• Molecular Weight: 500.79 g/mol
• Exact Mass: 500.05
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea
• SMILES: N#Cc1ccc(Oc2cc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2Cl)cn1
• InChI: InChI=1S/C21H11ClF6N4O2/c22-17-4-2-13(8-18(17)34-16-3-1-14(9-29)30-10-16)31-19(33)32-15-6-11(20(23,24)25)5-12(7-15)21(26,27)28/h1-8,10H,(H2,31,32,33)
• InChIKey: XQLHYPTZMRCPBM-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.79
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea (CID 126674705) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea is N#Cc1ccc(Oc2cc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2Cl)cn1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea?

The InChIKey is XQLHYPTZMRCPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF6N4O2/c22-17-4-2-13(8-18(17)34-16-3-1-14(9-29)30-10-16)31-19(33)32-15-6-11(20(23,24)25)5-12(7-15)21(26,27)28/h1-8,10H,(H2,31,32,33).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea has a molecular weight of 500.79 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 126674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).