1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C21H25F3N4O — CID 56919054

IUPAC1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)16-4-1-5-17(14-16)26-10-12-27(13-11-26)18-6-3-9-28(15-18)20(29)19-7-2-8-25-19/h1-2,4-5,7-8,14,18,25H,3,6,9-13,15H2
InChIKeyIQPAZJTZORTLAO-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.46
Rot. Bonds3

About 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 56919054) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID56919054
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)16-4-1-5-17(14-16)26-10-12-27(13-11-26)18-6-3-9-28(15-18)20(29)19-7-2-8-25-19/h1-2,4-5,7-8,14,18,25H,3,6,9-13,15H2
InChIKeyIQPAZJTZORTLAO-UHFFFAOYSA-N
XLogP3.46
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 95730426
cyclopropyl-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42516872
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793
3-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 42291864
(5-methyl-1,2-oxazol-3-yl)-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42199584
1,3-thiazol-4-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 45249267
(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42517260
1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 42520939
(4-methylthiadiazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 24791406
2-(methylamino)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 154892703
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
(5-cyclopropylpyrazolidin-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 74503811

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 56919054) is 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is O=C(c1ccc[nH]1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is IQPAZJTZORTLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c22-21(23,24)16-4-1-5-17(14-16)26-10-12-27(13-11-26)18-6-3-9-28(15-18)20(29)19-7-2-8-25-19/h1-2,4-5,7-8,14,18,25H,3,6,9-13,15H2.
What are the key properties of 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 56919054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).