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

C25H35F3N4O2 — CID 44536516

IUPAC1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNCC2CCN(CC3CCCCC3)CC2)cc(-n2ccnc2)c1
InChIInChI=1S/C23H34N4.C2HF3O2/c1-2-5-21(6-3-1)18-26-12-9-20(10-13-26)16-25-17-22-7-4-8-23(15-22)27-14-11-24-19-27;3-2(4,5)1(6)7/h4,7-8,11,14-15,19-21,25H,1-3,5-6,9-10,12-13,16-18H2;(H,6,7)
InChIKeyFLVKZJOGLBAGNC-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.89
Rot. Bonds7

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

1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536516) has the molecular formula C25H35F3N4O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44536516
Molecular FormulaC25H35F3N4O2
Molecular Weight480.58 g/mol
Exact Mass480.27
IUPAC Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNCC2CCN(CC3CCCCC3)CC2)cc(-n2ccnc2)c1
InChIInChI=1S/C23H34N4.C2HF3O2/c1-2-5-21(6-3-1)18-26-12-9-20(10-13-26)16-25-17-22-7-4-8-23(15-22)27-14-11-24-19-27;3-2(4,5)1(6)7/h4,7-8,11,14-15,19-21,25H,1-3,5-6,9-10,12-13,16-18H2;(H,6,7)
InChIKeyFLVKZJOGLBAGNC-UHFFFAOYSA-N
XLogP4.89
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44536516) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CNCC2CCN(CC3CCCCC3)CC2)cc(-n2ccnc2)c1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FLVKZJOGLBAGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4.C2HF3O2/c1-2-5-21(6-3-1)18-26-12-9-20(10-13-26)16-25-17-22-7-4-8-23(15-22)27-14-11-24-19-27;3-2(4,5)1(6)7/h4,7-8,11,14-15,19-21,25H,1-3,5-6,9-10,12-13,16-18H2;(H,6,7).
What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 480.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-imidazol-1-ylphenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).