[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

C23H25F3N4O4 — CID 167803826

IUPAC[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1nnc2cc(CN3CCC(C(=O)c4ccc(O)cc4)CC3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2.C2HF3O2/c1-2-25-20-8-3-15(13-19(20)22-23-25)14-24-11-9-17(10-12-24)21(27)16-4-6-18(26)7-5-16;3-2(4,5)1(6)7/h3-8,13,17,26H,2,9-12,14H2,1H3;(H,6,7)
InChIKeyFTPLIQJJDXPAFU-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.88
Rot. Bonds5

About [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 167803826) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID167803826
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCn1nnc2cc(CN3CCC(C(=O)c4ccc(O)cc4)CC3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2.C2HF3O2/c1-2-25-20-8-3-15(13-19(20)22-23-25)14-24-11-9-17(10-12-24)21(27)16-4-6-18(26)7-5-16;3-2(4,5)1(6)7/h3-8,13,17,26H,2,9-12,14H2,1H3;(H,6,7)
InChIKeyFTPLIQJJDXPAFU-UHFFFAOYSA-N
XLogP3.88
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid
CID 171686954
(4-hydroxyphenyl)-[1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 86827290
1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
(1-ethylbenzotriazol-5-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115919
[1-[[4-(2-ethyltetrazol-5-yl)phenyl]methyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 134107288
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 39982088
1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 167870571
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
1-ethyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 18119095
[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 111113275
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209

Frequently Asked Questions

What is the IUPAC name of [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 167803826) is [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is CCn1nnc2cc(CN3CCC(C(=O)c4ccc(O)cc4)CC3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FTPLIQJJDXPAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C2HF3O2/c1-2-25-20-8-3-15(13-19(20)22-23-25)14-24-11-9-17(10-12-24)21(27)16-4-6-18(26)7-5-16;3-2(4,5)1(6)7/h3-8,13,17,26H,2,9-12,14H2,1H3;(H,6,7).
What are the key properties of [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 478.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167803826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).