methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate

C21H23F3N2O3 — CID 56744216

IUPACmethyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N2O3/c1-29-19(28)17-6-3-9-25-18(17)26-10-7-20(14-27,8-11-26)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3
InChIKeyMAQNTOHYQQVZCD-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate

methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 56744216) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID56744216
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Namemethyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N2O3/c1-29-19(28)17-6-3-9-25-18(17)26-10-7-20(14-27,8-11-26)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3
InChIKeyMAQNTOHYQQVZCD-UHFFFAOYSA-N
XLogP3.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate (CID 56744216) is methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is MAQNTOHYQQVZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-29-19(28)17-6-3-9-25-18(17)26-10-7-20(14-27,8-11-26)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3.
What are the key properties of methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate?
methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).