1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione

C25H24BrF2N3O2 — CID 163972177

IUPAC1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
SMILESCc1[nH]c(-c2ccccc2)c(Br)c1C(=O)C(=O)N1CCN(c2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C25H24BrF2N3O2/c1-16-20(21(26)22(29-16)17-7-4-3-5-8-17)23(32)24(33)31-13-11-30(12-14-31)19-10-6-9-18(15-19)25(2,27)28/h3-10,15,29H,11-14H2,1-2H3
InChIKeySQYCKLXVVDRFFX-UHFFFAOYSA-N
MW516.39 g/mol
LogP5.40
Rot. Bonds5

About 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione

1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 163972177) has the molecular formula C25H24BrF2N3O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID163972177
Molecular FormulaC25H24BrF2N3O2
Molecular Weight516.39 g/mol
Exact Mass515.10
IUPAC Name1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
SMILESCc1[nH]c(-c2ccccc2)c(Br)c1C(=O)C(=O)N1CCN(c2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C25H24BrF2N3O2/c1-16-20(21(26)22(29-16)17-7-4-3-5-8-17)23(32)24(33)31-13-11-30(12-14-31)19-10-6-9-18(15-19)25(2,27)28/h3-10,15,29H,11-14H2,1-2H3
InChIKeySQYCKLXVVDRFFX-UHFFFAOYSA-N
XLogP5.40
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.40
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

3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylic acid
CID 25133043
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 67532241
1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 141222165
1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 4916613
1-(2,4-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione;ethyl formate
CID 174595683
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
CID 25130673
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34369018
1-[3-(1,1-difluoroethyl)phenyl]piperazine;hydrochloride
CID 131731751
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-methyl-1H-indole-3-carboxylate
CID 35193455
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
4-[3-(1,1-difluoroethyl)phenyl]-N-(1,3-dihydroindol-2-ylidene)piperazine-1-carbothioamide
CID 161116626
(2-methyl-4-phenyl-1,3-oxazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 71511489

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione (CID 163972177) is 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione is Cc1[nH]c(-c2ccccc2)c(Br)c1C(=O)C(=O)N1CCN(c2cccc(C(C)(F)F)c2)CC1.
What is the InChIKey of 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is SQYCKLXVVDRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF2N3O2/c1-16-20(21(26)22(29-16)17-7-4-3-5-8-17)23(32)24(33)31-13-11-30(12-14-31)19-10-6-9-18(15-19)25(2,27)28/h3-10,15,29H,11-14H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione?
1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 516.39 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 163972177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).