methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

C20H22F3N3O3 — CID 34369018

IUPACmethyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C20H22F3N3O3/c1-12-16(19(28)29-3)13(2)24-17(12)18(27)26-9-7-25(8-10-26)15-6-4-5-14(11-15)20(21,22)23/h4-6,11,24H,7-10H2,1-3H3
InChIKeyGMJJTJLKTCBMHC-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.40
Rot. Bonds3

About methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 34369018) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID34369018
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Namemethyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C
InChIInChI=1S/C20H22F3N3O3/c1-12-16(19(28)29-3)13(2)24-17(12)18(27)26-9-7-25(8-10-26)15-6-4-5-14(11-15)20(21,22)23/h4-6,11,24H,7-10H2,1-3H3
InChIKeyGMJJTJLKTCBMHC-UHFFFAOYSA-N
XLogP3.40
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-methyl-1H-indole-3-carboxylate
CID 35193455
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791254
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51168406
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33220761
4-methoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 18776283
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 34369018) is methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GMJJTJLKTCBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-12-16(19(28)29-3)13(2)24-17(12)18(27)26-9-7-25(8-10-26)15-6-4-5-14(11-15)20(21,22)23/h4-6,11,24H,7-10H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34369018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).