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

C24H33F3N4O2 — CID 44536480

IUPAC1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2CCN(CC3CCCCC3)CC2)cc(-n2ccnc2)c1
InChIInChI=1S/C22H32N4.C2HF3O2/c1-2-5-19(6-3-1)17-25-12-9-21(10-13-25)24-16-20-7-4-8-22(15-20)26-14-11-23-18-26;3-2(4,5)1(6)7/h4,7-8,11,14-15,18-19,21,24H,1-3,5-6,9-10,12-13,16-17H2;(H,6,7)
InChIKeyVNXJTRCYUXYSPB-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.64
Rot. Bonds6

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

1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536480) has the molecular formula C24H33F3N4O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536480
Molecular FormulaC24H33F3N4O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC Name1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2CCN(CC3CCCCC3)CC2)cc(-n2ccnc2)c1
InChIInChI=1S/C22H32N4.C2HF3O2/c1-2-5-19(6-3-1)17-25-12-9-21(10-13-25)24-16-20-7-4-8-22(15-20)26-14-11-23-18-26;3-2(4,5)1(6)7/h4,7-8,11,14-15,18-19,21,24H,1-3,5-6,9-10,12-13,16-17H2;(H,6,7)
InChIKeyVNXJTRCYUXYSPB-UHFFFAOYSA-N
XLogP4.64
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536480) is 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CNC2CCN(CC3CCCCC3)CC2)cc(-n2ccnc2)c1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VNXJTRCYUXYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4.C2HF3O2/c1-2-5-19(6-3-1)17-25-12-9-21(10-13-25)24-16-20-7-4-8-22(15-20)26-14-11-23-18-26;3-2(4,5)1(6)7/h4,7-8,11,14-15,18-19,21,24H,1-3,5-6,9-10,12-13,16-17H2;(H,6,7).
What are the key properties of 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 466.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[(3-imidazol-1-ylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).