1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol

C24H28FN3O2 — CID 57489122

IUPAC1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
SMILESCOc1ccccc1N1CCN(CC(O)c2cccn2Cc2ccccc2F)CC1
InChIInChI=1S/C24H28FN3O2/c1-30-24-11-5-4-9-22(24)27-15-13-26(14-16-27)18-23(29)21-10-6-12-28(21)17-19-7-2-3-8-20(19)25/h2-12,23,29H,13-18H2,1H3
InChIKeyHEMIKFWSEKYXDT-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.54
Rot. Bonds7

About 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol

1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol (PubChem CID 57489122) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
PubChem CID57489122
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
SMILESCOc1ccccc1N1CCN(CC(O)c2cccn2Cc2ccccc2F)CC1
InChIInChI=1S/C24H28FN3O2/c1-30-24-11-5-4-9-22(24)27-15-13-26(14-16-27)18-23(29)21-10-6-12-28(21)17-19-7-2-3-8-20(19)25/h2-12,23,29H,13-18H2,1H3
InChIKeyHEMIKFWSEKYXDT-UHFFFAOYSA-N
XLogP3.54
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol (CID 57489122) is 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol is COc1ccccc1N1CCN(CC(O)c2cccn2Cc2ccccc2F)CC1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol?
The InChIKey is HEMIKFWSEKYXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-30-24-11-5-4-9-22(24)27-15-13-26(14-16-27)18-23(29)21-10-6-12-28(21)17-19-7-2-3-8-20(19)25/h2-12,23,29H,13-18H2,1H3.
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol?
1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol has a molecular weight of 409.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 57489122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).