2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone

C21H29F3N4O3 — CID 110658695

IUPAC2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)C3CCN(C(=O)C(F)(F)F)CC3)CC2)c(C)n1C
InChIInChI=1S/C21H29F3N4O3/c1-14-12-17(15(2)25(14)3)18(29)13-26-8-10-27(11-9-26)19(30)16-4-6-28(7-5-16)20(31)21(22,23)24/h12,16H,4-11,13H2,1-3H3
InChIKeyMCCKOYWNTZGTJU-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.77
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 110658695) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID110658695
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC Name2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)C3CCN(C(=O)C(F)(F)F)CC3)CC2)c(C)n1C
InChIInChI=1S/C21H29F3N4O3/c1-14-12-17(15(2)25(14)3)18(29)13-26-8-10-27(11-9-26)19(30)16-4-6-28(7-5-16)20(31)21(22,23)24/h12,16H,4-11,13H2,1-3H3
InChIKeyMCCKOYWNTZGTJU-UHFFFAOYSA-N
XLogP1.77
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-cyclohexyl-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxamide
CID 110658659
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
cyclopropyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806546
2-[4-(methoxymethyl)piperidin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 63972915
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
1-[4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110364785
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683
1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110658898
cyclohexyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807056
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2464194
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 79943101

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone (CID 110658695) is 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(C(=O)C3CCN(C(=O)C(F)(F)F)CC3)CC2)c(C)n1C.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is MCCKOYWNTZGTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O3/c1-14-12-17(15(2)25(14)3)18(29)13-26-8-10-27(11-9-26)19(30)16-4-6-28(7-5-16)20(31)21(22,23)24/h12,16H,4-11,13H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110658695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).