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

C14H18F3N3O3 — CID 135014992

IUPACtert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate
SMILESCCc1nccc(NC(=O)OC(C)(C)C)c1NC(=O)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-5-8-10(20-11(21)14(15,16)17)9(6-7-18-8)19-12(22)23-13(2,3)4/h6-7H,5H2,1-4H3,(H,20,21)(H,18,19,22)
InChIKeyCFRYDIISMKDJQR-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.49
Rot. Bonds3

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

tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate (PubChem CID 135014992) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate
PubChem CID135014992
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Nametert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate
SMILESCCc1nccc(NC(=O)OC(C)(C)C)c1NC(=O)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-5-8-10(20-11(21)14(15,16)17)9(6-7-18-8)19-12(22)23-13(2,3)4/h6-7H,5H2,1-4H3,(H,20,21)(H,18,19,22)
InChIKeyCFRYDIISMKDJQR-UHFFFAOYSA-N
XLogP3.49
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.49
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-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate (CID 135014992) is tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate is CCc1nccc(NC(=O)OC(C)(C)C)c1NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
The InChIKey is CFRYDIISMKDJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-5-8-10(20-11(21)14(15,16)17)9(6-7-18-8)19-12(22)23-13(2,3)4/h6-7H,5H2,1-4H3,(H,20,21)(H,18,19,22).
What are the key properties of tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate?
tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate has a molecular weight of 333.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-ethyl-3-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]carbamate is sourced from PubChem (CID 135014992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).