1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea

C16H20BrF6N3O2 — CID 164536601

IUPAC1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(Br)c(=O)n(C)c1
InChIInChI=1S/C16H20BrF6N3O2/c1-4-26(9(2)10-7-11(17)13(27)25(3)8-10)14(28)24-12(16(21,22)23)5-6-15(18,19)20/h7-9,12H,4-6H2,1-3H3,(H,24,28)/t9-,12+/m1/s1
InChIKeyFVSLJRAXMLMIAE-SKDRFNHKSA-N
MW480.25 g/mol
LogP4.51
Rot. Bonds6

About 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea

1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea (PubChem CID 164536601) has the molecular formula C16H20BrF6N3O2 and a molecular weight of 480.25 g/mol. Its IUPAC name is 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
PubChem CID164536601
Molecular FormulaC16H20BrF6N3O2
Molecular Weight480.25 g/mol
Exact Mass479.06
IUPAC Name1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(Br)c(=O)n(C)c1
InChIInChI=1S/C16H20BrF6N3O2/c1-4-26(9(2)10-7-11(17)13(27)25(3)8-10)14(28)24-12(16(21,22)23)5-6-15(18,19)20/h7-9,12H,4-6H2,1-3H3,(H,24,28)/t9-,12+/m1/s1
InChIKeyFVSLJRAXMLMIAE-SKDRFNHKSA-N
XLogP4.51
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.25
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea (CID 164536601) is 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The canonical SMILES for 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(Br)c(=O)n(C)c1.
What is the InChIKey of 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The InChIKey is FVSLJRAXMLMIAE-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H20BrF6N3O2/c1-4-26(9(2)10-7-11(17)13(27)25(3)8-10)14(28)24-12(16(21,22)23)5-6-15(18,19)20/h7-9,12H,4-6H2,1-3H3,(H,24,28)/t9-,12+/m1/s1.
What are the key properties of 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea has a molecular weight of 480.25 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea is sourced from PubChem (CID 164536601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).