tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate

C18H26F3N3O4 — CID 86934605

IUPACtert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate
SMILESCC(CNC(=O)Cn1cccc(C(F)(F)F)c1=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3N3O4/c1-12(10-23(5)16(27)28-17(2,3)4)9-22-14(25)11-24-8-6-7-13(15(24)26)18(19,20)21/h6-8,12H,9-11H2,1-5H3,(H,22,25)
InChIKeyRDADRUKIHRTHQN-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate

tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate (PubChem CID 86934605) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate
PubChem CID86934605
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Nametert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate
SMILESCC(CNC(=O)Cn1cccc(C(F)(F)F)c1=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26F3N3O4/c1-12(10-23(5)16(27)28-17(2,3)4)9-22-14(25)11-24-8-6-7-13(15(24)26)18(19,20)21/h6-8,12H,9-11H2,1-5H3,(H,22,25)
InChIKeyRDADRUKIHRTHQN-UHFFFAOYSA-N
XLogP2.49
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate (CID 86934605) is tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate is CC(CNC(=O)Cn1cccc(C(F)(F)F)c1=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate?
The InChIKey is RDADRUKIHRTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O4/c1-12(10-23(5)16(27)28-17(2,3)4)9-22-14(25)11-24-8-6-7-13(15(24)26)18(19,20)21/h6-8,12H,9-11H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate?
tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate has a molecular weight of 405.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-methyl-3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propyl]carbamate is sourced from PubChem (CID 86934605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).