1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C32H40F3N3O2 — CID 44534704

IUPAC1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39N3.C2HF3O2/c1-24(2)20-31-21-26-11-8-13-27(19-26)30-14-7-6-12-28(30)22-32-29-15-17-33(18-16-29)23-25-9-4-3-5-10-25;3-2(4,5)1(6)7/h3-14,19,24,29,31-32H,15-18,20-23H2,1-2H3;(H,6,7)
InChIKeyIONWIBAIJMFBAR-UHFFFAOYSA-N
MW555.69 g/mol
LogP6.49
Rot. Bonds10

About 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534704) has the molecular formula C32H40F3N3O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44534704
Molecular FormulaC32H40F3N3O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Name1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39N3.C2HF3O2/c1-24(2)20-31-21-26-11-8-13-27(19-26)30-14-7-6-12-28(30)22-32-29-15-17-33(18-16-29)23-25-9-4-3-5-10-25;3-2(4,5)1(6)7/h3-14,19,24,29,31-32H,15-18,20-23H2,1-2H3;(H,6,7)
InChIKeyIONWIBAIJMFBAR-UHFFFAOYSA-N
XLogP6.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 9867349
(E)-but-2-enedioic acid;N-(2-ethylbutyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411176
acetic acid;(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 9872294
N-[[2-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534700
N-[[2-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534702
1-benzyl-N-[[2-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534706
1-benzyl-N-[[2-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534708
1-benzyl-N-[[2-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534710
1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534712
N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534720
N-[[3-[4-(aminomethyl)phenyl]phenyl]methyl]-1-benzylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44534722

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534704) is 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CC(C)CNCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IONWIBAIJMFBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3.C2HF3O2/c1-24(2)20-31-21-26-11-8-13-27(19-26)30-14-7-6-12-28(30)22-32-29-15-17-33(18-16-29)23-25-9-4-3-5-10-25;3-2(4,5)1(6)7/h3-14,19,24,29,31-32H,15-18,20-23H2,1-2H3;(H,6,7).
What are the key properties of 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 555.69 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[2-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).