tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate

C13H16F3N3O3 — CID 135014993

IUPACtert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate
SMILESCc1nccc(NC(=O)OC(C)(C)C)c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-7-9(19-10(20)13(14,15)16)8(5-6-17-7)18-11(21)22-12(2,3)4/h5-6H,1-4H3,(H,19,20)(H,17,18,21)
InChIKeyMGYJRRWQWWJVMT-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate

tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate (PubChem CID 135014993) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate
PubChem CID135014993
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate
SMILESCc1nccc(NC(=O)OC(C)(C)C)c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-7-9(19-10(20)13(14,15)16)8(5-6-17-7)18-11(21)22-12(2,3)4/h5-6H,1-4H3,(H,19,20)(H,17,18,21)
InChIKeyMGYJRRWQWWJVMT-UHFFFAOYSA-N
XLogP3.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate (CID 135014993) is tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate is Cc1nccc(NC(=O)OC(C)(C)C)c1NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
The InChIKey is MGYJRRWQWWJVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-7-9(19-10(20)13(14,15)16)8(5-6-17-7)18-11(21)22-12(2,3)4/h5-6H,1-4H3,(H,19,20)(H,17,18,21).
What are the key properties of tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate has a molecular weight of 319.28 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate is sourced from PubChem (CID 135014993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).