2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde

C24H27FN4O5 — CID 87830399

IUPAC2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde
SMILESO=CCc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(CO)C3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O5/c25-21-13-17(6-12-30)1-3-23(21)26-8-10-27(11-9-26)24(32)20-14-19(29(33)34)2-4-22(20)28-7-5-18(15-28)16-31/h1-4,12-14,18,31H,5-11,15-16H2
InChIKeyCZMJFSWAWHUEQX-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.26
Rot. Bonds7

About 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde

2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde (PubChem CID 87830399) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde
PubChem CID87830399
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde
SMILESO=CCc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(CO)C3)CC2)c(F)c1
InChIInChI=1S/C24H27FN4O5/c25-21-13-17(6-12-30)1-3-23(21)26-8-10-27(11-9-26)24(32)20-14-19(29(33)34)2-4-22(20)28-7-5-18(15-28)16-31/h1-4,12-14,18,31H,5-11,15-16H2
InChIKeyCZMJFSWAWHUEQX-UHFFFAOYSA-N
XLogP2.26
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
CID 174497103
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968
3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 89165483

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde (CID 87830399) is 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde is O=CCc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCC(CO)C3)CC2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde?
The InChIKey is CZMJFSWAWHUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c25-21-13-17(6-12-30)1-3-23(21)26-8-10-27(11-9-26)24(32)20-14-19(29(33)34)2-4-22(20)28-7-5-18(15-28)16-31/h1-4,12-14,18,31H,5-11,15-16H2.
What are the key properties of 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde?
2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde has a molecular weight of 470.50 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-nitrobenzoyl]piperazin-1-yl]phenyl]acetaldehyde is sourced from PubChem (CID 87830399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).