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

C21H20F3NO3 — CID 67256988

IUPACbenzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2cc(CO)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)19-7-6-16(13-26)12-18(19)17-8-10-25(11-9-17)20(27)28-14-15-4-2-1-3-5-15/h1-8,12,26H,9-11,13-14H2
InChIKeyVWKQDZICGAOMJI-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.62
Rot. Bonds4

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

benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67256988) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67256988
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Namebenzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2cc(CO)ccc2C(F)(F)F)CC1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)19-7-6-16(13-26)12-18(19)17-8-10-25(11-9-17)20(27)28-14-15-4-2-1-3-5-15/h1-8,12,26H,9-11,13-14H2
InChIKeyVWKQDZICGAOMJI-UHFFFAOYSA-N
XLogP4.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67256988) is benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=C(c2cc(CO)ccc2C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VWKQDZICGAOMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c22-21(23,24)19-7-6-16(13-26)12-18(19)17-8-10-25(11-9-17)20(27)28-14-15-4-2-1-3-5-15/h1-8,12,26H,9-11,13-14H2.
What are the key properties of benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(hydroxymethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67256988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).