1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea

C24H16Cl2F3N5O2 — CID 118622808

About 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea

1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 118622808) has the molecular formula C24H16Cl2F3N5O2 and a molecular weight of 534.33 g/mol. Its IUPAC name is 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 118622808
• Molecular Formula: C24H16Cl2F3N5O2
• Molecular Weight: 534.33 g/mol
• Exact Mass: 533.06
• IUPAC Name: 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cn2)cc1
• InChI: InChI=1S/C24H16Cl2F3N5O2/c25-15-10-18(22(30)32-11-15)13-1-5-17(6-2-13)36-21-8-4-16(12-31-21)33-23(35)34-20-7-3-14(9-19(20)26)24(27,28)29/h1-12H,(H2,30,32)(H2,33,34,35)
• InChIKey: ADLKWVZXKIBFEV-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.33
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 118622808) is 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cn2)cc1.

What is the InChIKey of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is ADLKWVZXKIBFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N5O2/c25-15-10-18(22(30)32-11-15)13-1-5-17(6-2-13)36-21-8-4-16(12-31-21)33-23(35)34-20-7-3-14(9-19(20)26)24(27,28)29/h1-12H,(H2,30,32)(H2,33,34,35).

What are the key properties of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 534.33 g/mol, XLogP of 7.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).