2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21F3N2O2 — CID 142776500

IUPAC2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)COC(=O)N1CC=C(c2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3N2O2/c1-11(2)10-24-16(23)22-5-3-12(4-6-22)13-7-14(17(18,19)20)9-15(21)8-13/h3,7-9,11H,4-6,10,21H2,1-2H3
InChIKeyCELIFJFPUBJDEO-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.17
Rot. Bonds3

About 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 142776500) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID142776500
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)COC(=O)N1CC=C(c2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3N2O2/c1-11(2)10-24-16(23)22-5-3-12(4-6-22)13-7-14(17(18,19)20)9-15(21)8-13/h3,7-9,11H,4-6,10,21H2,1-2H3
InChIKeyCELIFJFPUBJDEO-UHFFFAOYSA-N
XLogP4.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 142776500) is 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)COC(=O)N1CC=C(c2cc(N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CELIFJFPUBJDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-11(2)10-24-16(23)22-5-3-12(4-6-22)13-7-14(17(18,19)20)9-15(21)8-13/h3,7-9,11H,4-6,10,21H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-amino-5-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 142776500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).