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'}

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Related Compounds

2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one
CID 151906195
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
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 67543908
[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate
CID 91539116
2-pyridin-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanal
CID 174705787
N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 86969810
1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121109162
[3,3-difluoro-1-[2-(trifluoromethyl)phenyl]cyclopentyl]methanamine
CID 115051446
N-[2-fluoro-6-(trifluoromethyl)phenyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 5102783
2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154886466
3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 171687033

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).