1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea

C18H20F3N3O2 — CID 1486053

IUPAC1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C18H20F3N3O2/c1-17(2,3)23-16(26)22-14-7-4-12(5-8-14)10-24-11-13(18(19,20)21)6-9-15(24)25/h4-9,11H,10H2,1-3H3,(H2,22,23,26)
InChIKeyLXLYYPHSTYECEY-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.84
Rot. Bonds3

About 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea

1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea (PubChem CID 1486053) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea
PubChem CID1486053
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C18H20F3N3O2/c1-17(2,3)23-16(26)22-14-7-4-12(5-8-14)10-24-11-13(18(19,20)21)6-9-15(24)25/h4-9,11H,10H2,1-3H3,(H2,22,23,26)
InChIKeyLXLYYPHSTYECEY-UHFFFAOYSA-N
XLogP3.84
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea (CID 1486053) is 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea is CC(C)(C)NC(=O)Nc1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea?
The InChIKey is LXLYYPHSTYECEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-17(2,3)23-16(26)22-14-7-4-12(5-8-14)10-24-11-13(18(19,20)21)6-9-15(24)25/h4-9,11H,10H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea?
1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea has a molecular weight of 367.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]urea is sourced from PubChem (CID 1486053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).