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

C32H40F3N3O2 — CID 44534724

IUPAC1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1cccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39N3.C2HF3O2/c1-24(2)20-31-21-26-10-6-12-28(18-26)29-13-7-11-27(19-29)22-32-30-14-16-33(17-15-30)23-25-8-4-3-5-9-25;3-2(4,5)1(6)7/h3-13,18-19,24,30-32H,14-17,20-23H2,1-2H3;(H,6,7)
InChIKeyNIRPMTNANFMTDT-UHFFFAOYSA-N
MW555.69 g/mol
LogP6.49
Rot. Bonds10

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

1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534724) has the molecular formula C32H40F3N3O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44534724
Molecular FormulaC32H40F3N3O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Name1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1cccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H39N3.C2HF3O2/c1-24(2)20-31-21-26-10-6-12-28(18-26)29-13-7-11-27(19-29)22-32-30-14-16-33(17-15-30)23-25-8-4-3-5-9-25;3-2(4,5)1(6)7/h3-13,18-19,24,30-32H,14-17,20-23H2,1-2H3;(H,6,7)
InChIKeyNIRPMTNANFMTDT-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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534724) is 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CC(C)CNCc1cccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NIRPMTNANFMTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3.C2HF3O2/c1-24(2)20-31-21-26-10-6-12-28(18-26)29-13-7-11-27(19-29)22-32-30-14-16-33(17-15-30)23-25-8-4-3-5-9-25;3-2(4,5)1(6)7/h3-13,18-19,24,30-32H,14-17,20-23H2,1-2H3;(H,6,7).
What are the key properties of 1-benzyl-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-benzyl-N-[[3-[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-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).