(2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone

C21H23BrFNO3 — CID 86263453

IUPAC(2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(COCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H23BrFNO3/c1-26-18-6-7-20(22)19(12-18)21(25)24-10-8-16(9-11-24)14-27-13-15-2-4-17(23)5-3-15/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyCTOZGCXVXYVGRB-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.67
Rot. Bonds6

About (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone (PubChem CID 86263453) has the molecular formula C21H23BrFNO3 and a molecular weight of 436.32 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone
PubChem CID86263453
Molecular FormulaC21H23BrFNO3
Molecular Weight436.32 g/mol
Exact Mass435.08
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(COCc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H23BrFNO3/c1-26-18-6-7-20(22)19(12-18)21(25)24-10-8-16(9-11-24)14-27-13-15-2-4-17(23)5-3-15/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyCTOZGCXVXYVGRB-UHFFFAOYSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone (CID 86263453) is (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCC(COCc3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone?
The InChIKey is CTOZGCXVXYVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFNO3/c1-26-18-6-7-20(22)19(12-18)21(25)24-10-8-16(9-11-24)14-27-13-15-2-4-17(23)5-3-15/h2-7,12,16H,8-11,13-14H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone has a molecular weight of 436.32 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 86263453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).