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

C32H34ClFN4O2 — CID 162455096

IUPAC1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
SMILESCCc1c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
InChIInChI=1S/C32H34ClFN4O2/c1-5-30-22(4)37(21(2)3)32(23-6-8-25(33)9-7-23)31(30)24-18-26(34)20-29(19-24)36-16-14-35(15-17-36)27-10-12-28(13-11-27)38(39)40/h6-13,18-21H,5,14-17H2,1-4H3
InChIKeyOHCRXHWLNLNXPX-UHFFFAOYSA-N
MW561.10 g/mol
LogP8.30
Rot. Bonds7

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

1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (PubChem CID 162455096) has the molecular formula C32H34ClFN4O2 and a molecular weight of 561.10 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
PubChem CID162455096
Molecular FormulaC32H34ClFN4O2
Molecular Weight561.10 g/mol
Exact Mass560.24
IUPAC Name1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
SMILESCCc1c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
InChIInChI=1S/C32H34ClFN4O2/c1-5-30-22(4)37(21(2)3)32(23-6-8-25(33)9-7-23)31(30)24-18-26(34)20-29(19-24)36-16-14-35(15-17-36)27-10-12-28(13-11-27)38(39)40/h6-13,18-21H,5,14-17H2,1-4H3
InChIKeyOHCRXHWLNLNXPX-UHFFFAOYSA-N
XLogP8.30
TPSA54.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.10
LogP ≤ 58.30
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)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (CID 162455096) is 1-[3-[2-(4-chlorophenyl)-4-ethyl-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)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is CCc1c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is OHCRXHWLNLNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O2/c1-5-30-22(4)37(21(2)3)32(23-6-8-25(33)9-7-23)31(30)24-18-26(34)20-29(19-24)36-16-14-35(15-17-36)27-10-12-28(13-11-27)38(39)40/h6-13,18-21H,5,14-17H2,1-4H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
1-[3-[2-(4-chlorophenyl)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 561.10 g/mol, XLogP of 8.30, 7 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)-4-ethyl-5-methyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 162455096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).