N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C28H32F3N3O2 — CID 44534722

IUPACN-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3.C2HF3O2/c27-18-21-9-11-24(12-10-21)25-8-4-7-23(17-25)19-28-26-13-15-29(16-14-26)20-22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-12,17,26,28H,13-16,18-20,27H2;(H,6,7)
InChIKeyCTNQOCBVLDXQKC-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.20
Rot. Bonds7

About N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534722) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44534722
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC NameN-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3.C2HF3O2/c27-18-21-9-11-24(12-10-21)25-8-4-7-23(17-25)19-28-26-13-15-29(16-14-26)20-22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-12,17,26,28H,13-16,18-20,27H2;(H,6,7)
InChIKeyCTNQOCBVLDXQKC-UHFFFAOYSA-N
XLogP5.20
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534722) is N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid is NCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CTNQOCBVLDXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3.C2HF3O2/c27-18-21-9-11-24(12-10-21)25-8-4-7-23(17-25)19-28-26-13-15-29(16-14-26)20-22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-12,17,26,28H,13-16,18-20,27H2;(H,6,7).
What are the key properties of N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 499.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).