2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate

C21H24F3N3O4 — CID 56528580

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C21H24F3N3O4/c1-25-10-5-8-17(25)20(30)27-12-3-2-6-15(27)9-13-31-18(28)14-26-11-4-7-16(19(26)29)21(22,23)24/h4-5,7-8,10-11,15H,2-3,6,9,12-14H2,1H3
InChIKeyLPDLNDIEEXKMAI-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.83
Rot. Bonds6

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 56528580) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID56528580
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCn1cccc1C(=O)N1CCCCC1CCOC(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C21H24F3N3O4/c1-25-10-5-8-17(25)20(30)27-12-3-2-6-15(27)9-13-31-18(28)14-26-11-4-7-16(19(26)29)21(22,23)24/h4-5,7-8,10-11,15H,2-3,6,9,12-14H2,1H3
InChIKeyLPDLNDIEEXKMAI-UHFFFAOYSA-N
XLogP2.83
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(1-oxophthalazin-2-yl)acetate
CID 56528601
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
CID 75493926
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
CID 56528622
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 56528532
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
CID 56528525
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
CID 56528514
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetate
CID 56528578
[2-(2-aminoethyl)piperidin-1-yl]-[1-(2-methoxyethyl)pyrrol-2-yl]methanone
CID 114610328
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate (CID 56528580) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate is Cn1cccc1C(=O)N1CCCCC1CCOC(=O)Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is LPDLNDIEEXKMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-25-10-5-8-17(25)20(30)27-12-3-2-6-15(27)9-13-31-18(28)14-26-11-4-7-16(19(26)29)21(22,23)24/h4-5,7-8,10-11,15H,2-3,6,9,12-14H2,1H3.
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 439.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 56528580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).