1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

C23H29F3N6O — CID 10004533

IUPAC1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESNCC1(c2ccccc2C(F)(F)F)CCN(C(=O)CN2CCN(c3cnccn3)CC2)CC1
InChIInChI=1S/C23H29F3N6O/c24-23(25,26)19-4-2-1-3-18(19)22(17-27)5-9-32(10-6-22)21(33)16-30-11-13-31(14-12-30)20-15-28-7-8-29-20/h1-4,7-8,15H,5-6,9-14,16-17,27H2
InChIKeyNASBMAPUQQETTE-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.14
Rot. Bonds5

About 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (PubChem CID 10004533) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
PubChem CID10004533
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESNCC1(c2ccccc2C(F)(F)F)CCN(C(=O)CN2CCN(c3cnccn3)CC2)CC1
InChIInChI=1S/C23H29F3N6O/c24-23(25,26)19-4-2-1-3-18(19)22(17-27)5-9-32(10-6-22)21(33)16-30-11-13-31(14-12-30)20-15-28-7-8-29-20/h1-4,7-8,15H,5-6,9-14,16-17,27H2
InChIKeyNASBMAPUQQETTE-UHFFFAOYSA-N
XLogP2.14
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (CID 10004533) is 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is NCC1(c2ccccc2C(F)(F)F)CCN(C(=O)CN2CCN(c3cnccn3)CC2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NASBMAPUQQETTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c24-23(25,26)19-4-2-1-3-18(19)22(17-27)5-9-32(10-6-22)21(33)16-30-11-13-31(14-12-30)20-15-28-7-8-29-20/h1-4,7-8,15H,5-6,9-14,16-17,27H2.
What are the key properties of 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 462.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 10004533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).