3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane

C27H32F3N5O4 — CID 145323965

IUPAC3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CN1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N5O3.C5H12O/c23-22(24,25)33-19-8-6-17(7-9-19)20-13-26-30(27-20)21(32)29-11-10-28(15-31)14-18(29)12-16-4-2-1-3-5-16;1-5(2,3)6-4/h1-9,13,15,18H,10-12,14H2;1-4H3
InChIKeyVVFBVGDSCJEGIS-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.63
Rot. Bonds5

About 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane

3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane (PubChem CID 145323965) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
PubChem CID145323965
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.O=CN1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1
InChIInChI=1S/C22H20F3N5O3.C5H12O/c23-22(24,25)33-19-8-6-17(7-9-19)20-13-26-30(27-20)21(32)29-11-10-28(15-31)14-18(29)12-16-4-2-1-3-5-16;1-5(2,3)6-4/h1-9,13,15,18H,10-12,14H2;1-4H3
InChIKeyVVFBVGDSCJEGIS-UHFFFAOYSA-N
XLogP4.63
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylic acid
CID 137351996
[(6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]methanone
CID 129201930
N,N-bis(prop-2-enyl)-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide
CID 56603841
methyl 3-benzyl-4-[4-(4-methylphenyl)triazole-1-carbonyl]piperazine-1-carboxylate
CID 159931330
N-(2,2-dimethylpropyl)-N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-4-[4-(trifluoromethoxy)phenyl]triazole-2-carboxamide;ethane
CID 145323955
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
[(2R)-2-benzylpiperidin-1-yl]-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]methanone
CID 97301456
1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 66732042
[6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methanone
CID 137351499
(3-phenyl-1,2-oxazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55646382
4-benzyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 162364901
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane?
The IUPAC name of 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane (CID 145323965) is 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane.
What is the SMILES notation for 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane?
The canonical SMILES for 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane is COC(C)(C)C.O=CN1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane?
The InChIKey is VVFBVGDSCJEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3.C5H12O/c23-22(24,25)33-19-8-6-17(7-9-19)20-13-26-30(27-20)21(32)29-11-10-28(15-31)14-18(29)12-16-4-2-1-3-5-16;1-5(2,3)6-4/h1-9,13,15,18H,10-12,14H2;1-4H3.
What are the key properties of 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane?
3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane has a molecular weight of 547.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane is sourced from PubChem (CID 145323965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).