2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one

C47H48F2N8O7 — CID 174497103

IUPAC2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC=CC3)CC2)c(F)c1)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC=CC3)CC2)c(F)c1
InChIInChI=1S/C47H48F2N8O7/c1-31(33-7-11-43(39(48)27-33)52-19-23-54(24-20-52)46(59)37-29-35(56(61)62)9-13-41(37)50-15-3-4-16-50)45(58)32(2)34-8-12-44(40(49)28-34)53-21-25-55(26-22-53)47(60)38-30-36(57(63)64)10-14-42(38)51-17-5-6-18-51/h3-14,27-32H,15-26H2,1-2H3
InChIKeyBTSATSXUFVEYLI-UHFFFAOYSA-N
MW874.95 g/mol
LogP6.93
Rot. Bonds12

About 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one

2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one (PubChem CID 174497103) has the molecular formula C47H48F2N8O7 and a molecular weight of 874.95 g/mol. Its IUPAC name is 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
PubChem CID174497103
Molecular FormulaC47H48F2N8O7
Molecular Weight874.95 g/mol
Exact Mass874.36
IUPAC Name2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC=CC3)CC2)c(F)c1)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC=CC3)CC2)c(F)c1
InChIInChI=1S/C47H48F2N8O7/c1-31(33-7-11-43(39(48)27-33)52-19-23-54(24-20-52)46(59)37-29-35(56(61)62)9-13-41(37)50-15-3-4-16-50)45(58)32(2)34-8-12-44(40(49)28-34)53-21-25-55(26-22-53)47(60)38-30-36(57(63)64)10-14-42(38)51-17-5-6-18-51/h3-14,27-32H,15-26H2,1-2H3
InChIKeyBTSATSXUFVEYLI-UHFFFAOYSA-N
XLogP6.93
TPSA156.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.95
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one (CID 174497103) is 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC=CC3)CC2)c(F)c1)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CC=CC3)CC2)c(F)c1.
What is the InChIKey of 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one?
The InChIKey is BTSATSXUFVEYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N8O7/c1-31(33-7-11-43(39(48)27-33)52-19-23-54(24-20-52)46(59)37-29-35(56(61)62)9-13-41(37)50-15-3-4-16-50)45(58)32(2)34-8-12-44(40(49)28-34)53-21-25-55(26-22-53)47(60)38-30-36(57(63)64)10-14-42(38)51-17-5-6-18-51/h3-14,27-32H,15-26H2,1-2H3.
What are the key properties of 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one?
2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one has a molecular weight of 874.95 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one is sourced from PubChem (CID 174497103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).