1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione

C25H23FN2O3 — CID 25132703

IUPAC1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN2O3/c1-16-21(15-22(27-16)17-5-3-2-4-6-17)24(30)25(31)28-13-11-19(12-14-28)23(29)18-7-9-20(26)10-8-18/h2-10,15,19,27H,11-14H2,1H3
InChIKeyXOELRIZFIHHDOL-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione

1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione (PubChem CID 25132703) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
PubChem CID25132703
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN2O3/c1-16-21(15-22(27-16)17-5-3-2-4-6-17)24(30)25(31)28-13-11-19(12-14-28)23(29)18-7-9-20(26)10-8-18/h2-10,15,19,27H,11-14H2,1H3
InChIKeyXOELRIZFIHHDOL-UHFFFAOYSA-N
XLogP4.43
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-[1-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethyl]piperidin-4-yl]methanone
CID 141222160
2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid
CID 67038933
3-[4-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 75404213
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
[1-(4-fluoro-2-hydroxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 136517088
(4-cyclopentylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
CID 22518265
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
[1-(2-chlorobenzoyl)pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 11174940
(4-fluorophenyl)-[1-(spiro[3.5]nonane-7-carbonyl)piperidin-4-yl]methanone
CID 154877652
[1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]-phenylmethanone
CID 38175445
1-(4-benzoylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 41310074
[1-(1-benzoyl-3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67993225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione (CID 25132703) is 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione is Cc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The InChIKey is XOELRIZFIHHDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-16-21(15-22(27-16)17-5-3-2-4-6-17)24(30)25(31)28-13-11-19(12-14-28)23(29)18-7-9-20(26)10-8-18/h2-10,15,19,27H,11-14H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione has a molecular weight of 418.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 25132703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).