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

C31H32ClFN4O2 — CID 146232364

IUPAC1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
SMILESCc1c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
InChIInChI=1S/C31H32ClFN4O2/c1-20(2)36-22(4)21(3)30(31(36)23-5-7-25(32)8-6-23)24-17-26(33)19-29(18-24)35-15-13-34(14-16-35)27-9-11-28(12-10-27)37(38)39/h5-12,17-20H,13-16H2,1-4H3
InChIKeyDHURBBHRLCHPAS-UHFFFAOYSA-N
MW547.07 g/mol
LogP8.05
Rot. Bonds6

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

1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (PubChem CID 146232364) has the molecular formula C31H32ClFN4O2 and a molecular weight of 547.07 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
PubChem CID146232364
Molecular FormulaC31H32ClFN4O2
Molecular Weight547.07 g/mol
Exact Mass546.22
IUPAC Name1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine
SMILESCc1c(-c2cc(F)cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C(C)C)c1C
InChIInChI=1S/C31H32ClFN4O2/c1-20(2)36-22(4)21(3)30(31(36)23-5-7-25(32)8-6-23)24-17-26(33)19-29(18-24)35-15-13-34(14-16-35)27-9-11-28(12-10-27)37(38)39/h5-12,17-20H,13-16H2,1-4H3
InChIKeyDHURBBHRLCHPAS-UHFFFAOYSA-N
XLogP8.05
TPSA54.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.07
LogP ≤ 58.05
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)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine (CID 146232364) is 1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is Cc1c(-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)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is DHURBBHRLCHPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O2/c1-20(2)36-22(4)21(3)30(31(36)23-5-7-25(32)8-6-23)24-17-26(33)19-29(18-24)35-15-13-34(14-16-35)27-9-11-28(12-10-27)37(38)39/h5-12,17-20H,13-16H2,1-4H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine?
1-[3-[2-(4-chlorophenyl)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 547.07 g/mol, XLogP of 8.05, 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)-4,5-dimethyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 146232364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).