2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

C29H34F3N7O — CID 67543908

IUPAC2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cnccn2)CC1)N1CCC(CNCc2ccccn2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H34F3N7O/c30-29(31,32)24-5-3-4-23(18-24)28(22-34-19-25-6-1-2-9-35-25)7-12-39(13-8-28)27(40)21-37-14-16-38(17-15-37)26-20-33-10-11-36-26/h1-6,9-11,18,20,34H,7-8,12-17,19,21-22H2
InChIKeyRGUDJWWFGDXENH-UHFFFAOYSA-N
MW553.63 g/mol
LogP3.36
Rot. Bonds8

About 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone

2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (PubChem CID 67543908) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
PubChem CID67543908
Molecular FormulaC29H34F3N7O
Molecular Weight553.63 g/mol
Exact Mass553.28
IUPAC Name2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cnccn2)CC1)N1CCC(CNCc2ccccn2)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H34F3N7O/c30-29(31,32)24-5-3-4-23(18-24)28(22-34-19-25-6-1-2-9-35-25)7-12-39(13-8-28)27(40)21-37-14-16-38(17-15-37)26-20-33-10-11-36-26/h1-6,9-11,18,20,34H,7-8,12-17,19,21-22H2
InChIKeyRGUDJWWFGDXENH-UHFFFAOYSA-N
XLogP3.36
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate
CID 91539116
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 10343628
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 10412060
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
N-[[1-(N'-cyanocarbamimidoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 142821711
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
2-[4-(5-fluoro-3-pyridinyl)piperazin-1-yl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 136537490
(4aR,5R)-3-pyrazin-2-yl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732785
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 68523754
2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
CID 174472366
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone (CID 67543908) is 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is O=C(CN1CCN(c2cnccn2)CC1)N1CCC(CNCc2ccccn2)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
The InChIKey is RGUDJWWFGDXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O/c30-29(31,32)24-5-3-4-23(18-24)28(22-34-19-25-6-1-2-9-35-25)7-12-39(13-8-28)27(40)21-37-14-16-38(17-15-37)26-20-33-10-11-36-26/h1-6,9-11,18,20,34H,7-8,12-17,19,21-22H2.
What are the key properties of 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone?
2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone has a molecular weight of 553.63 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67543908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).