1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

C27H26ClF4N7O2 — CID 127047534

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127047534) has the molecular formula C27H26ClF4N7O2 and a molecular weight of 592.00 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
• PubChem CID: 127047534
• Molecular Formula: C27H26ClF4N7O2
• Molecular Weight: 592.00 g/mol
• Exact Mass: 591.18
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
• SMILES: CCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
• InChI: InChI=1S/C27H26ClF4N7O2/c1-3-38(4-2)11-12-39-16-34-37-25(39)23-15-19(9-10-33-23)41-24-8-6-18(14-22(24)29)36-26(40)35-17-5-7-21(28)20(13-17)27(30,31)32/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,35,36,40)
• InChIKey: FWSLVCSJMMIQIS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.00
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127047534) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is CCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The InChIKey is FWSLVCSJMMIQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N7O2/c1-3-38(4-2)11-12-39-16-34-37-25(39)23-15-19(9-10-33-23)41-24-8-6-18(14-22(24)29)36-26(40)35-17-5-7-21(28)20(13-17)27(30,31)32/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,35,36,40).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 592.00 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127047534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).