tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H20F3N3O2 — CID 67043325

IUPACtert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)24-14(23)22-8-6-10(7-9-22)13-11(20)4-5-12(21-13)16(17,18)19/h4-6H,7-9,20H2,1-3H3
InChIKeyIMUYOLGBGBYFKT-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67043325) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67043325
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Nametert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)24-14(23)22-8-6-10(7-9-22)13-11(20)4-5-12(21-13)16(17,18)19/h4-6H,7-9,20H2,1-3H3
InChIKeyIMUYOLGBGBYFKT-UHFFFAOYSA-N
XLogP3.71
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67043325) is tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc(C(F)(F)F)ccc2N)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IMUYOLGBGBYFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-15(2,3)24-14(23)22-8-6-10(7-9-22)13-11(20)4-5-12(21-13)16(17,18)19/h4-6H,7-9,20H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67043325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).