1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea

C20H13F6N3O — CID 122180050

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N3O/c21-19(22,23)14-8-15(20(24,25)26)10-17(9-14)29-18(30)28-16-5-3-12(4-6-16)13-2-1-7-27-11-13/h1-11H,(H2,28,29,30)
InChIKeyPZMPDTLWORZRBQ-UHFFFAOYSA-N
MW425.33 g/mol
LogP6.43
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 122180050) has the molecular formula C20H13F6N3O and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
PubChem CID122180050
Molecular FormulaC20H13F6N3O
Molecular Weight425.33 g/mol
Exact Mass425.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6N3O/c21-19(22,23)14-8-15(20(24,25)26)10-17(9-14)29-18(30)28-16-5-3-12(4-6-16)13-2-1-7-27-11-13/h1-11H,(H2,28,29,30)
InChIKeyPZMPDTLWORZRBQ-UHFFFAOYSA-N
XLogP6.43
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea (CID 122180050) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea is O=C(Nc1ccc(-c2cccnc2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
The InChIKey is PZMPDTLWORZRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O/c21-19(22,23)14-8-15(20(24,25)26)10-17(9-14)29-18(30)28-16-5-3-12(4-6-16)13-2-1-7-27-11-13/h1-11H,(H2,28,29,30).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea has a molecular weight of 425.33 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 122180050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).