1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone

C26H30FN5O2 — CID 110076046

IUPAC1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(CN2CCCC2)cc1)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C26H30FN5O2/c27-21-9-5-19(6-10-21)16-24-28-26(30-29-24)23-4-3-15-32(23)25(33)18-34-22-11-7-20(8-12-22)17-31-13-1-2-14-31/h5-12,23H,1-4,13-18H2,(H,28,29,30)
InChIKeyREBXNMMCVWVSPI-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.87
Rot. Bonds8

About 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone

1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone (PubChem CID 110076046) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone
PubChem CID110076046
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(CN2CCCC2)cc1)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C26H30FN5O2/c27-21-9-5-19(6-10-21)16-24-28-26(30-29-24)23-4-3-15-32(23)25(33)18-34-22-11-7-20(8-12-22)17-31-13-1-2-14-31/h5-12,23H,1-4,13-18H2,(H,28,29,30)
InChIKeyREBXNMMCVWVSPI-UHFFFAOYSA-N
XLogP3.87
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone?
The IUPAC name of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone (CID 110076046) is 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone?
The canonical SMILES for 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone is O=C(COc1ccc(CN2CCCC2)cc1)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone?
The InChIKey is REBXNMMCVWVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c27-21-9-5-19(6-10-21)16-24-28-26(30-29-24)23-4-3-15-32(23)25(33)18-34-22-11-7-20(8-12-22)17-31-13-1-2-14-31/h5-12,23H,1-4,13-18H2,(H,28,29,30).
What are the key properties of 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone?
1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone has a molecular weight of 463.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]ethanone is sourced from PubChem (CID 110076046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).