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

C23H14ClF6N5O2 — CID 56966274

IUPAC1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
InChIInChI=1S/C23H14ClF6N5O2/c24-16-9-14(37-15-6-7-31-18(10-15)20-32-11-19(35-20)23(28,29)30)4-5-17(16)34-21(36)33-13-3-1-2-12(8-13)22(25,26)27/h1-11H,(H,32,35)(H2,33,34,36)
InChIKeyHSCSDBDEUNFUFI-UHFFFAOYSA-N
MW541.84 g/mol
LogP7.60
Rot. Bonds5

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

1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 56966274) has the molecular formula C23H14ClF6N5O2 and a molecular weight of 541.84 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID56966274
Molecular FormulaC23H14ClF6N5O2
Molecular Weight541.84 g/mol
Exact Mass541.07
IUPAC Name1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl
InChIInChI=1S/C23H14ClF6N5O2/c24-16-9-14(37-15-6-7-31-18(10-15)20-32-11-19(35-20)23(28,29)30)4-5-17(16)34-21(36)33-13-3-1-2-12(8-13)22(25,26)27/h1-11H,(H,32,35)(H2,33,34,36)
InChIKeyHSCSDBDEUNFUFI-UHFFFAOYSA-N
XLogP7.60
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 56966274) is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HSCSDBDEUNFUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF6N5O2/c24-16-9-14(37-15-6-7-31-18(10-15)20-32-11-19(35-20)23(28,29)30)4-5-17(16)34-21(36)33-13-3-1-2-12(8-13)22(25,26)27/h1-11H,(H,32,35)(H2,33,34,36).
What are the key properties of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 541.84 g/mol, XLogP of 7.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56966274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).