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

C24H21ClF3N3O2 — CID 25130673

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21ClF3N3O2/c1-15-18(14-21(29-15)16-5-3-2-4-6-16)22(32)23(33)31-11-9-30(10-12-31)17-7-8-20(25)19(13-17)24(26,27)28/h2-8,13-14,29H,9-12H2,1H3
InChIKeyDINQHJMSMZPBLE-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.19
Rot. Bonds4

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

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione (PubChem CID 25130673) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
PubChem CID25130673
Molecular FormulaC24H21ClF3N3O2
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21ClF3N3O2/c1-15-18(14-21(29-15)16-5-3-2-4-6-16)22(32)23(33)31-11-9-30(10-12-31)17-7-8-20(25)19(13-17)24(26,27)28/h2-8,13-14,29H,9-12H2,1H3
InChIKeyDINQHJMSMZPBLE-UHFFFAOYSA-N
XLogP5.19
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.19
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

2-[3-[4-[2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetyl]piperazin-1-yl]phenoxy]acetamide
CID 25131994
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide
CID 25133376
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione
CID 25130997
cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 67038950
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
CID 113080057
1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 141222165
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114763
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442914
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
3,5-dimethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]-1H-pyrrole-2-carboxylic acid
CID 25133043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The IUPAC name of 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) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione is Cc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
The InChIKey is DINQHJMSMZPBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c1-15-18(14-21(29-15)16-5-3-2-4-6-16)22(32)23(33)31-11-9-30(10-12-31)17-7-8-20(25)19(13-17)24(26,27)28/h2-8,13-14,29H,9-12H2,1H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione has a molecular weight of 475.90 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 25130673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).