1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine

C30H31ClFN3S — CID 135266574

IUPAC1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine
SMILESCSc1c(-c2cc(F)cc(N3CCN(c4ccc(C)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C30H31ClFN3S/c1-20-5-11-26(12-6-20)34-13-15-35(16-14-34)27-18-23(17-25(32)19-27)28-29(22-7-9-24(31)10-8-22)33(3)21(2)30(28)36-4/h5-12,17-19H,13-16H2,1-4H3
InChIKeyXULMMMCGFADXJF-UHFFFAOYSA-N
MW520.12 g/mol
LogP7.82
Rot. Bonds5

About 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine

1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine (PubChem CID 135266574) has the molecular formula C30H31ClFN3S and a molecular weight of 520.12 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine
PubChem CID135266574
Molecular FormulaC30H31ClFN3S
Molecular Weight520.12 g/mol
Exact Mass519.19
IUPAC Name1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine
SMILESCSc1c(-c2cc(F)cc(N3CCN(c4ccc(C)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIInChI=1S/C30H31ClFN3S/c1-20-5-11-26(12-6-20)34-13-15-35(16-14-34)27-18-23(17-25(32)19-27)28-29(22-7-9-24(31)10-8-22)33(3)21(2)30(28)36-4/h5-12,17-19H,13-16H2,1-4H3
InChIKeyXULMMMCGFADXJF-UHFFFAOYSA-N
XLogP7.82
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine (CID 135266574) is 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine is CSc1c(-c2cc(F)cc(N3CCN(c4ccc(C)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine?
The InChIKey is XULMMMCGFADXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3S/c1-20-5-11-26(12-6-20)34-13-15-35(16-14-34)27-18-23(17-25(32)19-27)28-29(22-7-9-24(31)10-8-22)33(3)21(2)30(28)36-4/h5-12,17-19H,13-16H2,1-4H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine?
1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine has a molecular weight of 520.12 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-methylsulfanylpyrrol-3-yl]-5-fluorophenyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 135266574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).