1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea

C15H14F3N3O2 — CID 75472619

IUPAC1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESCc1cc(NC(=O)N(C)Cc2cc(F)c(F)c(F)c2)c[nH]c1=O
InChIInChI=1S/C15H14F3N3O2/c1-8-3-10(6-19-14(8)22)20-15(23)21(2)7-9-4-11(16)13(18)12(17)5-9/h3-6H,7H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyFDDBFNQRTRZQOB-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.76
Rot. Bonds3

About 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea

1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea (PubChem CID 75472619) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
PubChem CID75472619
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESCc1cc(NC(=O)N(C)Cc2cc(F)c(F)c(F)c2)c[nH]c1=O
InChIInChI=1S/C15H14F3N3O2/c1-8-3-10(6-19-14(8)22)20-15(23)21(2)7-9-4-11(16)13(18)12(17)5-9/h3-6H,7H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyFDDBFNQRTRZQOB-UHFFFAOYSA-N
XLogP2.76
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea (CID 75472619) is 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea is Cc1cc(NC(=O)N(C)Cc2cc(F)c(F)c(F)c2)c[nH]c1=O.
What is the InChIKey of 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The InChIKey is FDDBFNQRTRZQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-8-3-10(6-19-14(8)22)20-15(23)21(2)7-9-4-11(16)13(18)12(17)5-9/h3-6H,7H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea has a molecular weight of 325.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 75472619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).