1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine

C30H30ClFN4O2 — CID 146220336

IUPAC1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
SMILESCc1cc(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C30H30ClFN4O2/c1-20(2)35-21(3)16-29(30(35)22-4-6-24(31)7-5-22)23-17-25(32)19-28(18-23)34-14-12-33(13-15-34)26-8-10-27(11-9-26)36(37)38/h4-11,16-20H,12-15H2,1-3H3
InChIKeyBJXFQYDUDKMLLW-UHFFFAOYSA-N
MW533.05 g/mol
LogP7.74
Rot. Bonds6

About 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine

1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (PubChem CID 146220336) has the molecular formula C30H30ClFN4O2 and a molecular weight of 533.05 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
PubChem CID146220336
Molecular FormulaC30H30ClFN4O2
Molecular Weight533.05 g/mol
Exact Mass532.20
IUPAC Name1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
SMILESCc1cc(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C30H30ClFN4O2/c1-20(2)35-21(3)16-29(30(35)22-4-6-24(31)7-5-22)23-17-25(32)19-28(18-23)34-14-12-33(13-15-34)26-8-10-27(11-9-26)36(37)38/h4-11,16-20H,12-15H2,1-3H3
InChIKeyBJXFQYDUDKMLLW-UHFFFAOYSA-N
XLogP7.74
TPSA54.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (CID 146220336) is 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is Cc1cc(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is BJXFQYDUDKMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O2/c1-20(2)35-21(3)16-29(30(35)22-4-6-24(31)7-5-22)23-17-25(32)19-28(18-23)34-14-12-33(13-15-34)26-8-10-27(11-9-26)36(37)38/h4-11,16-20H,12-15H2,1-3H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 533.05 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 146220336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).