ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate

C24H28FN3O2 — CID 14013012

IUPACethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O2/c1-2-30-24(29)17-27-13-11-18(12-14-27)15-23-26-21-5-3-4-6-22(21)28(23)16-19-7-9-20(25)10-8-19/h3-10,18H,2,11-17H2,1H3
InChIKeyXKXRQRYYJMRDON-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.04
Rot. Bonds7

About ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate

ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate (PubChem CID 14013012) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate
PubChem CID14013012
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Nameethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O2/c1-2-30-24(29)17-27-13-11-18(12-14-27)15-23-26-21-5-3-4-6-22(21)28(23)16-19-7-9-20(25)10-8-19/h3-10,18H,2,11-17H2,1H3
InChIKeyXKXRQRYYJMRDON-UHFFFAOYSA-N
XLogP4.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate (CID 14013012) is ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate?
The InChIKey is XKXRQRYYJMRDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-2-30-24(29)17-27-13-11-18(12-14-27)15-23-26-21-5-3-4-6-22(21)28(23)16-19-7-9-20(25)10-8-19/h3-10,18H,2,11-17H2,1H3.
What are the key properties of ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate?
ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 409.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 14013012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).