methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate

C16H19F3N2O3 — CID 108808751

IUPACmethyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C16H19F3N2O3/c1-24-15(23)7-6-14(22)20-12-10-11(16(17,18)19)4-5-13(12)21-8-2-3-9-21/h4-5,10H,2-3,6-9H2,1H3,(H,20,22)
InChIKeyJANNRWJWSDHJGH-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate

methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate (PubChem CID 108808751) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
PubChem CID108808751
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Namemethyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C16H19F3N2O3/c1-24-15(23)7-6-14(22)20-12-10-11(16(17,18)19)4-5-13(12)21-8-2-3-9-21/h4-5,10H,2-3,6-9H2,1H3,(H,20,22)
InChIKeyJANNRWJWSDHJGH-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]ethyl] 4-oxopentanoate
CID 9199101
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
2-(2-methoxyphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7581490
2-(4-tert-butylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3632029
4-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108807138
2-methyl-N-[3-oxo-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]propyl]cyclopropane-1-carboxamide
CID 55668904
2-(4-acetamidophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16561278
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
trans-[2-oxo-2-[2-piperidin-1-yl-5-(trifluoromethyl)anilino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230652
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 46632417
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate (CID 108808751) is methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate is COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate?
The InChIKey is JANNRWJWSDHJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-24-15(23)7-6-14(22)20-12-10-11(16(17,18)19)4-5-13(12)21-8-2-3-9-21/h4-5,10H,2-3,6-9H2,1H3,(H,20,22).
What are the key properties of methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate?
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate has a molecular weight of 344.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 108808751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).