1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea

C23H17ClF3N5O2 — CID 56966126

IUPAC1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cccc(Cl)c1NC(=O)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1
InChIInChI=1S/C23H17ClF3N5O2/c1-13-3-2-4-17(24)20(13)32-22(33)30-14-5-7-15(8-6-14)34-16-9-10-28-18(11-16)21-29-12-19(31-21)23(25,26)27/h2-12H,1H3,(H,29,31)(H2,30,32,33)
InChIKeyICKHMDQGHZKNBP-UHFFFAOYSA-N
MW487.87 g/mol
LogP6.89
Rot. Bonds5

About 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea

1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 56966126) has the molecular formula C23H17ClF3N5O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
PubChem CID56966126
Molecular FormulaC23H17ClF3N5O2
Molecular Weight487.87 g/mol
Exact Mass487.10
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
SMILESCc1cccc(Cl)c1NC(=O)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1
InChIInChI=1S/C23H17ClF3N5O2/c1-13-3-2-4-17(24)20(13)32-22(33)30-14-5-7-15(8-6-14)34-16-9-10-28-18(11-16)21-29-12-19(31-21)23(25,26)27/h2-12H,1H3,(H,29,31)(H2,30,32,33)
InChIKeyICKHMDQGHZKNBP-UHFFFAOYSA-N
XLogP6.89
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea (CID 56966126) is 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea is Cc1cccc(Cl)c1NC(=O)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is ICKHMDQGHZKNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2/c1-13-3-2-4-17(24)20(13)32-22(33)30-14-5-7-15(8-6-14)34-16-9-10-28-18(11-16)21-29-12-19(31-21)23(25,26)27/h2-12H,1H3,(H,29,31)(H2,30,32,33).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea?
1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 487.87 g/mol, XLogP of 6.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 56966126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).