1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C24H26ClF3N4O2 — CID 44536510

IUPAC1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccccc1CN1CCC(NCc2cccc(-n3ccnc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN4.C2HF3O2/c23-22-7-2-1-5-19(22)16-26-11-8-20(9-12-26)25-15-18-4-3-6-21(14-18)27-13-10-24-17-27;3-2(4,5)1(6)7/h1-7,10,13-14,17,20,25H,8-9,11-12,15-16H2;(H,6,7)
InChIKeyQREWNWISTJVRKK-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.91
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536510) has the molecular formula C24H26ClF3N4O2 and a molecular weight of 494.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536510
Molecular FormulaC24H26ClF3N4O2
Molecular Weight494.95 g/mol
Exact Mass494.17
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccccc1CN1CCC(NCc2cccc(-n3ccnc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN4.C2HF3O2/c23-22-7-2-1-5-19(22)16-26-11-8-20(9-12-26)25-15-18-4-3-6-21(14-18)27-13-10-24-17-27;3-2(4,5)1(6)7/h1-7,10,13-14,17,20,25H,8-9,11-12,15-16H2;(H,6,7)
InChIKeyQREWNWISTJVRKK-UHFFFAOYSA-N
XLogP4.91
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536510) is 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is Clc1ccccc1CN1CCC(NCc2cccc(-n3ccnc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QREWNWISTJVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4.C2HF3O2/c23-22-7-2-1-5-19(22)16-26-11-8-20(9-12-26)25-15-18-4-3-6-21(14-18)27-13-10-24-17-27;3-2(4,5)1(6)7/h1-7,10,13-14,17,20,25H,8-9,11-12,15-16H2;(H,6,7).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 494.95 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).