3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde

C24H26F4N2O3 — CID 158917912

IUPAC3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESNCc1ccc(CCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C22H25FN2O2.C2HF3O/c23-20-8-6-18(7-9-20)22(27)19-11-13-25(14-12-19)21(26)10-5-16-1-3-17(15-24)4-2-16;3-2(4,5)1-6/h1-4,6-9,19H,5,10-15,24H2;1H
InChIKeyJHLSNRQQQBPCDO-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.09
Rot. Bonds6

About 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde

3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158917912) has the molecular formula C24H26F4N2O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
PubChem CID158917912
Molecular FormulaC24H26F4N2O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESNCc1ccc(CCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C22H25FN2O2.C2HF3O/c23-20-8-6-18(7-9-20)22(27)19-11-13-25(14-12-19)21(26)10-5-16-1-3-17(15-24)4-2-16;3-2(4,5)1-6/h1-4,6-9,19H,5,10-15,24H2;1H
InChIKeyJHLSNRQQQBPCDO-UHFFFAOYSA-N
XLogP4.09
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
2,2,2-trifluoro-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108933023
3-(4-ethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25474786
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
N'-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxamide
CID 173093781
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
2-cyano-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108922373
3-(3-fluoro-4-methoxyphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 51324275
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxyethyl carbamate
CID 173090240
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 154884920
1-(4-benzoylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 51329229

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (CID 158917912) is 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is NCc1ccc(CCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1.O=CC(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is JHLSNRQQQBPCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2.C2HF3O/c23-20-8-6-18(7-9-20)22(27)19-11-13-25(14-12-19)21(26)10-5-16-1-3-17(15-24)4-2-16;3-2(4,5)1-6/h1-4,6-9,19H,5,10-15,24H2;1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 466.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158917912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).