1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol

C23H25ClFN3O — CID 57489124

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol
SMILESOC(CN1CCN(c2ccccc2)CC1)c1cccn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C23H25ClFN3O/c24-19-9-8-18(21(25)15-19)16-28-10-4-7-22(28)23(29)17-26-11-13-27(14-12-26)20-5-2-1-3-6-20/h1-10,15,23,29H,11-14,16-17H2
InChIKeyNFOCLMQOMBLTSE-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.18
Rot. Bonds6

About 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol

1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol (PubChem CID 57489124) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol
PubChem CID57489124
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol
SMILESOC(CN1CCN(c2ccccc2)CC1)c1cccn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C23H25ClFN3O/c24-19-9-8-18(21(25)15-19)16-28-10-4-7-22(28)23(29)17-26-11-13-27(14-12-26)20-5-2-1-3-6-20/h1-10,15,23,29H,11-14,16-17H2
InChIKeyNFOCLMQOMBLTSE-UHFFFAOYSA-N
XLogP4.18
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol?
The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol (CID 57489124) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol.
What is the SMILES notation for 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol?
The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol is OC(CN1CCN(c2ccccc2)CC1)c1cccn1Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol?
The InChIKey is NFOCLMQOMBLTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c24-19-9-8-18(21(25)15-19)16-28-10-4-7-22(28)23(29)17-26-11-13-27(14-12-26)20-5-2-1-3-6-20/h1-10,15,23,29H,11-14,16-17H2.
What are the key properties of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol?
1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol has a molecular weight of 413.92 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanol is sourced from PubChem (CID 57489124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).