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

C17H21F3N2O2 — CID 164753101

IUPACtert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc(C(F)(F)F)nc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H21F3N2O2/c1-11-5-7-13(22(10-11)15(23)24-16(2,3)4)12-6-8-14(21-9-12)17(18,19)20/h6-9,11H,5,10H2,1-4H3
InChIKeyBKGHGPVFJWFIOF-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.72
Rot. Bonds1

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

tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164753101) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164753101
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc(C(F)(F)F)nc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H21F3N2O2/c1-11-5-7-13(22(10-11)15(23)24-16(2,3)4)12-6-8-14(21-9-12)17(18,19)20/h6-9,11H,5,10H2,1-4H3
InChIKeyBKGHGPVFJWFIOF-UHFFFAOYSA-N
XLogP4.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl 3-methyl-6-(3-methylquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113872
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
tert-butyl (3S)-6-(5-chloro-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114551
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl 3-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114465
tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114261
tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113338
tert-butyl 6-(2-ethylindazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164753101) is tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(c2ccc(C(F)(F)F)nc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BKGHGPVFJWFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-11-5-7-13(22(10-11)15(23)24-16(2,3)4)12-6-8-14(21-9-12)17(18,19)20/h6-9,11H,5,10H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164753101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).