1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea

C16H11F7N4O2 — CID 89039157

IUPAC1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
SMILESO=C(NCc1ccc(-c2cccc(F)c2C(F)(F)F)cn1)NNC(=O)C(F)(F)F
InChIInChI=1S/C16H11F7N4O2/c17-11-3-1-2-10(12(11)15(18,19)20)8-4-5-9(24-6-8)7-25-14(29)27-26-13(28)16(21,22)23/h1-6H,7H2,(H,26,28)(H2,25,27,29)
InChIKeyYWVZYGZXQLUZPP-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.30
Rot. Bonds3

About 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea

1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 89039157) has the molecular formula C16H11F7N4O2 and a molecular weight of 424.28 g/mol. Its IUPAC name is 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

Compound Name1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
PubChem CID89039157
Molecular FormulaC16H11F7N4O2
Molecular Weight424.28 g/mol
Exact Mass424.08
IUPAC Name1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
SMILESO=C(NCc1ccc(-c2cccc(F)c2C(F)(F)F)cn1)NNC(=O)C(F)(F)F
InChIInChI=1S/C16H11F7N4O2/c17-11-3-1-2-10(12(11)15(18,19)20)8-4-5-9(24-6-8)7-25-14(29)27-26-13(28)16(21,22)23/h1-6H,7H2,(H,26,28)(H2,25,27,29)
InChIKeyYWVZYGZXQLUZPP-UHFFFAOYSA-N
XLogP3.30
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 70858834
1-[[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
CID 90909801
1-fluoro-2-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]benzene
CID 119018049
3,3,3-trifluoro-N-[2-[1-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethylamino]-3-pyridinyl]propanamide
CID 10480513
1-[1-[3-fluoro-5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
CID 91177953
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
1-(4-fluorophenyl)-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]urea
CID 151255198
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231
1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea
CID 91606576
2-bromo-5-[3-chloro-2-(trifluoromethyl)phenyl]pyridine
CID 173100617
N-[[5-(2-fluorophenyl)-2-pyridinyl]methyl]-2-(2-thiophen-2-ylindol-1-yl)acetamide
CID 121272710
N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]acetamide
CID 143478895

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?
The IUPAC name of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 89039157) is 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.
What is the SMILES notation for 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?
The canonical SMILES for 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is O=C(NCc1ccc(-c2cccc(F)c2C(F)(F)F)cn1)NNC(=O)C(F)(F)F.
What is the InChIKey of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?
The InChIKey is YWVZYGZXQLUZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F7N4O2/c17-11-3-1-2-10(12(11)15(18,19)20)8-4-5-9(24-6-8)7-25-14(29)27-26-13(28)16(21,22)23/h1-6H,7H2,(H,26,28)(H2,25,27,29).
What are the key properties of 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?
1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 424.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 89039157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).