1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

C19H12Cl2F3N3O2 — CID 68531201

IUPAC1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12Cl2F3N3O2/c20-14-7-6-12(10-15(14)21)26-18(28)27-16-5-2-8-25-17(16)29-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H2,26,27,28)
InChIKeyBZJGTIZMKOQWMK-UHFFFAOYSA-N
MW442.22 g/mol
LogP6.84
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea

1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 68531201) has the molecular formula C19H12Cl2F3N3O2 and a molecular weight of 442.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID68531201
Molecular FormulaC19H12Cl2F3N3O2
Molecular Weight442.22 g/mol
Exact Mass441.03
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12Cl2F3N3O2/c20-14-7-6-12(10-15(14)21)26-18(28)27-16-5-2-8-25-17(16)29-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H2,26,27,28)
InChIKeyBZJGTIZMKOQWMK-UHFFFAOYSA-N
XLogP6.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.22
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 68531201) is 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is BZJGTIZMKOQWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O2/c20-14-7-6-12(10-15(14)21)26-18(28)27-16-5-2-8-25-17(16)29-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H2,26,27,28).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea has a molecular weight of 442.22 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 68531201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).