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

C25H31F3N2O2 — CID 159059096

IUPAC3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCc1cccc(CC2CCN(C(=O)CCc3ccc(CN)cc3)CC2)c1.O=CC(F)(F)F
InChIInChI=1S/C23H30N2O.C2HF3O/c1-18-3-2-4-22(15-18)16-20-11-13-25(14-12-20)23(26)10-9-19-5-7-21(17-24)8-6-19;3-2(4,5)1-6/h2-8,15,20H,9-14,16-17,24H2,1H3;1H
InChIKeyJYFRMVUQUHIFMM-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.62
Rot. Bonds6

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

3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159059096) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
PubChem CID159059096
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCc1cccc(CC2CCN(C(=O)CCc3ccc(CN)cc3)CC2)c1.O=CC(F)(F)F
InChIInChI=1S/C23H30N2O.C2HF3O/c1-18-3-2-4-22(15-18)16-20-11-13-25(14-12-20)23(26)10-9-19-5-7-21(17-24)8-6-19;3-2(4,5)1-6/h2-8,15,20H,9-14,16-17,24H2,1H3;1H
InChIKeyJYFRMVUQUHIFMM-UHFFFAOYSA-N
XLogP4.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (CID 159059096) is 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is Cc1cccc(CC2CCN(C(=O)CCc3ccc(CN)cc3)CC2)c1.O=CC(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is JYFRMVUQUHIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.C2HF3O/c1-18-3-2-4-22(15-18)16-20-11-13-25(14-12-20)23(26)10-9-19-5-7-21(17-24)8-6-19;3-2(4,5)1-6/h2-8,15,20H,9-14,16-17,24H2,1H3;1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 448.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-1-[4-[(3-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159059096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).