1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea

C22H14ClF4N5O2 — CID 56966123

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H14ClF4N5O2/c23-16-9-13(3-6-17(16)24)31-21(33)30-12-1-4-14(5-2-12)34-15-7-8-28-18(10-15)20-29-11-19(32-20)22(25,26)27/h1-11H,(H,29,32)(H2,30,31,33)
InChIKeyQISRHGDWGFMKCF-UHFFFAOYSA-N
MW491.83 g/mol
LogP6.72
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 56966123) has the molecular formula C22H14ClF4N5O2 and a molecular weight of 491.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
PubChem CID56966123
Molecular FormulaC22H14ClF4N5O2
Molecular Weight491.83 g/mol
Exact Mass491.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C22H14ClF4N5O2/c23-16-9-13(3-6-17(16)24)31-21(33)30-12-1-4-14(5-2-12)34-15-7-8-28-18(10-15)20-29-11-19(32-20)22(25,26)27/h1-11H,(H,29,32)(H2,30,31,33)
InChIKeyQISRHGDWGFMKCF-UHFFFAOYSA-N
XLogP6.72
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea (CID 56966123) is 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is QISRHGDWGFMKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5O2/c23-16-9-13(3-6-17(16)24)31-21(33)30-12-1-4-14(5-2-12)34-15-7-8-28-18(10-15)20-29-11-19(32-20)22(25,26)27/h1-11H,(H,29,32)(H2,30,31,33).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 491.83 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 56966123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).