4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide

C23H26ClF3N4O3 — CID 25133376

IUPAC4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide
SMILESCCCNC(=O)c1[nH]c(C)c(C(=O)C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C23H26ClF3N4O3/c1-4-7-28-21(33)19-13(2)18(14(3)29-19)20(32)22(34)31-10-8-30(9-11-31)15-5-6-17(24)16(12-15)23(25,26)27/h5-6,12,29H,4,7-11H2,1-3H3,(H,28,33)
InChIKeyMQNKZNZKEFYWOL-UHFFFAOYSA-N
MW498.93 g/mol
LogP3.98
Rot. Bonds6

About 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide

4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide (PubChem CID 25133376) has the molecular formula C23H26ClF3N4O3 and a molecular weight of 498.93 g/mol. Its IUPAC name is 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide
PubChem CID25133376
Molecular FormulaC23H26ClF3N4O3
Molecular Weight498.93 g/mol
Exact Mass498.16
IUPAC Name4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide
SMILESCCCNC(=O)c1[nH]c(C)c(C(=O)C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C23H26ClF3N4O3/c1-4-7-28-21(33)19-13(2)18(14(3)29-19)20(32)22(34)31-10-8-30(9-11-31)15-5-6-17(24)16(12-15)23(25,26)27/h5-6,12,29H,4,7-11H2,1-3H3,(H,28,33)
InChIKeyMQNKZNZKEFYWOL-UHFFFAOYSA-N
XLogP3.98
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
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
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
cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 67038950
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-propylpiperidin-4-amine
CID 60860788
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442914
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114763
propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55864298
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
CID 113080057

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide (CID 25133376) is 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide is CCCNC(=O)c1[nH]c(C)c(C(=O)C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide?
The InChIKey is MQNKZNZKEFYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O3/c1-4-7-28-21(33)19-13(2)18(14(3)29-19)20(32)22(34)31-10-8-30(9-11-31)15-5-6-17(24)16(12-15)23(25,26)27/h5-6,12,29H,4,7-11H2,1-3H3,(H,28,33).
What are the key properties of 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide?
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide has a molecular weight of 498.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethyl-N-propyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 25133376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).