1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine

C28H26Cl2FN3 — CID 3011384

IUPAC1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine
SMILESCc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2FN3/c1-20-22(19-32-14-16-33(17-15-32)26-12-8-25(31)9-13-26)18-28(21-2-4-23(29)5-3-21)34(20)27-10-6-24(30)7-11-27/h2-13,18H,14-17,19H2,1H3
InChIKeyLQBJHMJPGICZCY-UHFFFAOYSA-N
MW494.44 g/mol
LogP7.22
Rot. Bonds5

About 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine

1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine (PubChem CID 3011384) has the molecular formula C28H26Cl2FN3 and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine
PubChem CID3011384
Molecular FormulaC28H26Cl2FN3
Molecular Weight494.44 g/mol
Exact Mass493.15
IUPAC Name1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine
SMILESCc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2FN3/c1-20-22(19-32-14-16-33(17-15-32)26-12-8-25(31)9-13-26)18-28(21-2-4-23(29)5-3-21)34(20)27-10-6-24(30)7-11-27/h2-13,18H,14-17,19H2,1H3
InChIKeyLQBJHMJPGICZCY-UHFFFAOYSA-N
XLogP7.22
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

BM-212
CID 456926
3-[[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162916
1-[(4-Chlorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 12402750
4-(4-Chlorophenyl)-1-methyl-2,6-diphenylpyridin-1-ium perchlorate
CID 16196133
Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248919
Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248920
3-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-7-(4-fluoro-phenyl)-2-methyl-pyrazolo[1,5-a]pyridine
CID 44372154
N-((1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)cyclopentanamine
CID 45267616
1-[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 56672516
3,6-Dichloro-9-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propyl]carbazole
CID 72546780
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 118718271
1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
CID 118718273

Frequently Asked Questions

What is the IUPAC name of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine (CID 3011384) is 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine is Cc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is LQBJHMJPGICZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN3/c1-20-22(19-32-14-16-33(17-15-32)26-12-8-25(31)9-13-26)18-28(21-2-4-23(29)5-3-21)34(20)27-10-6-24(30)7-11-27/h2-13,18H,14-17,19H2,1H3.
What are the key properties of 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine?
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 494.44 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 3011384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).