[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 154887451

IUPAC[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1
InChIInChI=1S/C18H26N6O.C2HF3O2/c25-18(16-10-19-13-20-16)23-8-6-14(7-9-23)11-24-12-17(21-22-24)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h10,12-15H,1-9,11H2,(H,19,20);(H,6,7)
InChIKeyMBXLBMZXXYQZBH-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.23
Rot. Bonds4

About [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154887451) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154887451
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1
InChIInChI=1S/C18H26N6O.C2HF3O2/c25-18(16-10-19-13-20-16)23-8-6-14(7-9-23)11-24-12-17(21-22-24)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h10,12-15H,1-9,11H2,(H,19,20);(H,6,7)
InChIKeyMBXLBMZXXYQZBH-UHFFFAOYSA-N
XLogP3.23
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[4-[4-(cyclohexylmethyl)triazol-1-yl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone
CID 30881980
N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
CID 170598813
3-[(4-cyclohexyltriazol-1-yl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887073
4-[4-(cyclohexylmethyl)triazol-1-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154887220
[3-[(4-benzyltriazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 154889274
8-(4-cyclohexyltriazol-1-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 67969072
4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1H-imidazol-5-ylcarbonyl)piperidine trifluoroacetate
CID 28079307
3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1H-imidazol-5-ylcarbonyl)piperidine
CID 46995759
N-[(R)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-imidazole-5-carboxamide
CID 53378593
N-[[5-[(1-acetylpiperidin-4-yl)methyl]pyrazin-2-yl]methyl]-1H-imidazole-5-carboxamide
CID 110117397
[4-(1H-imidazol-5-yl)piperidin-1-yl]-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone
CID 127859867
[4-(1H-imidazol-5-yl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 128438050

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 154887451) is [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1.
What is the InChIKey of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MBXLBMZXXYQZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c25-18(16-10-19-13-20-16)23-8-6-14(7-9-23)11-24-12-17(21-22-24)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h10,12-15H,1-9,11H2,(H,19,20);(H,6,7).
What are the key properties of [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).