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

C25H31F3N2O2 — CID 159015012

IUPAC3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCc1ccc(CC2CCN(C(=O)CCc3ccc(CN)cc3)CC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C23H30N2O.C2HF3O/c1-18-2-4-20(5-3-18)16-21-12-14-25(15-13-21)23(26)11-10-19-6-8-22(17-24)9-7-19;3-2(4,5)1-6/h2-9,21H,10-17,24H2,1H3;1H
InChIKeyJSZBBWJWRGHVIU-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.62
Rot. Bonds6

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

3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159015012) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
PubChem CID159015012
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCc1ccc(CC2CCN(C(=O)CCc3ccc(CN)cc3)CC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C23H30N2O.C2HF3O/c1-18-2-4-20(5-3-18)16-21-12-14-25(15-13-21)23(26)11-10-19-6-8-22(17-24)9-7-19;3-2(4,5)1-6/h2-9,21H,10-17,24H2,1H3;1H
InChIKeyJSZBBWJWRGHVIU-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-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (CID 159015012) is 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is Cc1ccc(CC2CCN(C(=O)CCc3ccc(CN)cc3)CC2)cc1.O=CC(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is JSZBBWJWRGHVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.C2HF3O/c1-18-2-4-20(5-3-18)16-21-12-14-25(15-13-21)23(26)11-10-19-6-8-22(17-24)9-7-19;3-2(4,5)1-6/h2-9,21H,10-17,24H2,1H3;1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
3-[4-(aminomethyl)phenyl]-1-[4-[(4-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-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159015012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).