1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea

C19H14BrF3N4O — CID 89311069

IUPAC1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC(c1ccc(C(F)(F)F)cc1)c1cccnc1Br
InChIInChI=1S/C19H14BrF3N4O/c20-17-15(4-2-10-25-17)16(12-5-7-13(8-6-12)19(21,22)23)27-18(28)26-14-3-1-9-24-11-14/h1-11,16H,(H2,26,27,28)
InChIKeyDKSYUYOIMDZKET-UHFFFAOYSA-N
MW451.25 g/mol
LogP5.17
Rot. Bonds4

About 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea

1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea (PubChem CID 89311069) has the molecular formula C19H14BrF3N4O and a molecular weight of 451.25 g/mol. Its IUPAC name is 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
PubChem CID89311069
Molecular FormulaC19H14BrF3N4O
Molecular Weight451.25 g/mol
Exact Mass450.03
IUPAC Name1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC(c1ccc(C(F)(F)F)cc1)c1cccnc1Br
InChIInChI=1S/C19H14BrF3N4O/c20-17-15(4-2-10-25-17)16(12-5-7-13(8-6-12)19(21,22)23)27-18(28)26-14-3-1-9-24-11-14/h1-11,16H,(H2,26,27,28)
InChIKeyDKSYUYOIMDZKET-UHFFFAOYSA-N
XLogP5.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.25
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144582
1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144426
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 89310504
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144450
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
N-[(8-nitrosoquinolin-7-yl)-[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 162586756
1-[(S)-[4-(fluoromethyl)phenyl]-(3-propyl-2-pyridinyl)methyl]-3-pyridin-3-ylurea
CID 90278625
1-[(2-bromophenyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
CID 123500669
2-methyl-N-pyridin-3-yl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 59662666
N'-[3,5-bis(trifluoromethyl)phenyl]-N-pyridin-3-yloxamide
CID 86807604

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea (CID 89311069) is 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)NC(c1ccc(C(F)(F)F)cc1)c1cccnc1Br.
What is the InChIKey of 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The InChIKey is DKSYUYOIMDZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O/c20-17-15(4-2-10-25-17)16(12-5-7-13(8-6-12)19(21,22)23)27-18(28)26-14-3-1-9-24-11-14/h1-11,16H,(H2,26,27,28).
What are the key properties of 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea has a molecular weight of 451.25 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 89311069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).