1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C24H31ClF3N3O2 — CID 44536508

IUPAC1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(CNC2CCN(Cc3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30ClN3.C2HF3O2/c1-25(2)16-19-9-7-18(8-10-19)15-24-21-11-13-26(14-12-21)17-20-5-3-4-6-22(20)23;3-2(4,5)1(6)7/h3-10,21,24H,11-17H2,1-2H3;(H,6,7)
InChIKeyFHIPXPACPSNTMW-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.79
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536508) has the molecular formula C24H31ClF3N3O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536508
Molecular FormulaC24H31ClF3N3O2
Molecular Weight485.98 g/mol
Exact Mass485.21
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(CNC2CCN(Cc3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30ClN3.C2HF3O2/c1-25(2)16-19-9-7-18(8-10-19)15-24-21-11-13-26(14-12-21)17-20-5-3-4-6-22(20)23;3-2(4,5)1(6)7/h3-10,21,24H,11-17H2,1-2H3;(H,6,7)
InChIKeyFHIPXPACPSNTMW-UHFFFAOYSA-N
XLogP4.79
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536508) is 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc(CNC2CCN(Cc3ccccc3Cl)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FHIPXPACPSNTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3.C2HF3O2/c1-25(2)16-19-9-7-18(8-10-19)15-24-21-11-13-26(14-12-21)17-20-5-3-4-6-22(20)23;3-2(4,5)1(6)7/h3-10,21,24H,11-17H2,1-2H3;(H,6,7).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 485.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).