tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

C14H17ClF3N3O3 — CID 58967430

IUPACtert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H17ClF3N3O3/c1-13(2,3)24-12(23)20-9(6-14(16,17)18)11(22)21-10-5-4-8(15)7-19-10/h4-5,7,9H,6H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeySBUFXZOAUHEVQO-UHFFFAOYSA-N
MW367.76 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (PubChem CID 58967430) has the molecular formula C14H17ClF3N3O3 and a molecular weight of 367.76 g/mol. Its IUPAC name is tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
PubChem CID58967430
Molecular FormulaC14H17ClF3N3O3
Molecular Weight367.76 g/mol
Exact Mass367.09
IUPAC Nametert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H17ClF3N3O3/c1-13(2,3)24-12(23)20-9(6-14(16,17)18)11(22)21-10-5-4-8(15)7-19-10/h4-5,7,9H,6H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeySBUFXZOAUHEVQO-UHFFFAOYSA-N
XLogP3.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (CID 58967430) is tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The InChIKey is SBUFXZOAUHEVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O3/c1-13(2,3)24-12(23)20-9(6-14(16,17)18)11(22)21-10-5-4-8(15)7-19-10/h4-5,7,9H,6H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate has a molecular weight of 367.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5-chloro-2-pyridinyl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58967430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).