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

C21H21F3N2O2 — CID 67257750

IUPACbenzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESNCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)19-7-6-16(13-25)12-18(19)17-8-10-26(11-9-17)20(27)28-14-15-4-2-1-3-5-15/h1-8,12H,9-11,13-14,25H2
InChIKeyMNLHFFJMVQHEAC-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.59
Rot. Bonds4

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

benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67257750) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67257750
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Namebenzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESNCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)19-7-6-16(13-25)12-18(19)17-8-10-26(11-9-17)20(27)28-14-15-4-2-1-3-5-15/h1-8,12H,9-11,13-14,25H2
InChIKeyMNLHFFJMVQHEAC-UHFFFAOYSA-N
XLogP4.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67257750) is benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is NCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MNLHFFJMVQHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)19-7-6-16(13-25)12-18(19)17-8-10-26(11-9-17)20(27)28-14-15-4-2-1-3-5-15/h1-8,12H,9-11,13-14,25H2.
What are the key properties of benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67257750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).