2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal

C24H31F3N6O — CID 174485803

IUPAC2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal
SMILESNCC1(c2ccccc2C(F)(F)F)CCN(C(C=O)CN2CCN(c3cnccn3)CC2)CC1
InChIInChI=1S/C24H31F3N6O/c25-24(26,27)21-4-2-1-3-20(21)23(18-28)5-9-32(10-6-23)19(17-34)16-31-11-13-33(14-12-31)22-15-29-7-8-30-22/h1-4,7-8,15,17,19H,5-6,9-14,16,18,28H2
InChIKeyAEUOSRSQKXHLQA-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.18
Rot. Bonds7

About 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal

2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal (PubChem CID 174485803) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal
PubChem CID174485803
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal
SMILESNCC1(c2ccccc2C(F)(F)F)CCN(C(C=O)CN2CCN(c3cnccn3)CC2)CC1
InChIInChI=1S/C24H31F3N6O/c25-24(26,27)21-4-2-1-3-20(21)23(18-28)5-9-32(10-6-23)19(17-34)16-31-11-13-33(14-12-31)22-15-29-7-8-30-22/h1-4,7-8,15,17,19H,5-6,9-14,16,18,28H2
InChIKeyAEUOSRSQKXHLQA-UHFFFAOYSA-N
XLogP2.18
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal?
The IUPAC name of 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal (CID 174485803) is 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal.
What is the SMILES notation for 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal?
The canonical SMILES for 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal is NCC1(c2ccccc2C(F)(F)F)CCN(C(C=O)CN2CCN(c3cnccn3)CC2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal?
The InChIKey is AEUOSRSQKXHLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O/c25-24(26,27)21-4-2-1-3-20(21)23(18-28)5-9-32(10-6-23)19(17-34)16-31-11-13-33(14-12-31)22-15-29-7-8-30-22/h1-4,7-8,15,17,19H,5-6,9-14,16,18,28H2.
What are the key properties of 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal?
2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal has a molecular weight of 476.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal is sourced from PubChem (CID 174485803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).