3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine

C20H22BrF3N2O — CID 58993531

IUPAC3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine
SMILESCN1CCC(COCc2cc(Br)cc(C(F)(F)F)c2)(c2cccnc2)CC1
InChIInChI=1S/C20H22BrF3N2O/c1-26-7-4-19(5-8-26,16-3-2-6-25-12-16)14-27-13-15-9-17(20(22,23)24)11-18(21)10-15/h2-3,6,9-12H,4-5,7-8,13-14H2,1H3
InChIKeyKXQZBVJBNHLUEN-UHFFFAOYSA-N
MW443.31 g/mol
LogP5.04
Rot. Bonds5

About 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine

3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine (PubChem CID 58993531) has the molecular formula C20H22BrF3N2O and a molecular weight of 443.31 g/mol. Its IUPAC name is 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine.

Molecular Properties

Compound Name3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine
PubChem CID58993531
Molecular FormulaC20H22BrF3N2O
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Name3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine
SMILESCN1CCC(COCc2cc(Br)cc(C(F)(F)F)c2)(c2cccnc2)CC1
InChIInChI=1S/C20H22BrF3N2O/c1-26-7-4-19(5-8-26,16-3-2-6-25-12-16)14-27-13-15-9-17(20(22,23)24)11-18(21)10-15/h2-3,6,9-12H,4-5,7-8,13-14H2,1H3
InChIKeyKXQZBVJBNHLUEN-UHFFFAOYSA-N
XLogP5.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
4-[[3-(3,5-dibromophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24784705
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
4-methyl-3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24782653
3-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24785975
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
4-chloro-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-6-(trifluoromethyl)pyridine
CID 24801627
methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
CID 19960232

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine?
The IUPAC name of 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine (CID 58993531) is 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine.
What is the SMILES notation for 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine?
The canonical SMILES for 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine is CN1CCC(COCc2cc(Br)cc(C(F)(F)F)c2)(c2cccnc2)CC1.
What is the InChIKey of 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine?
The InChIKey is KXQZBVJBNHLUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O/c1-26-7-4-19(5-8-26,16-3-2-6-25-12-16)14-27-13-15-9-17(20(22,23)24)11-18(21)10-15/h2-3,6,9-12H,4-5,7-8,13-14H2,1H3.
What are the key properties of 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine?
3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine has a molecular weight of 443.31 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-bromo-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methylpiperidin-4-yl]pyridine is sourced from PubChem (CID 58993531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).