2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C18H22F2N4O2 — CID 171158598

IUPAC2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC=C1CC[N+]([O-])(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O2/c1-13-5-7-24(26,8-6-13)14(2)18(25,10-23-12-21-11-22-23)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3
InChIKeyQARBKVDEPDEZCY-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.50
Rot. Bonds5

About 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 171158598) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID171158598
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC=C1CC[N+]([O-])(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O2/c1-13-5-7-24(26,8-6-13)14(2)18(25,10-23-12-21-11-22-23)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3
InChIKeyQARBKVDEPDEZCY-UHFFFAOYSA-N
XLogP2.50
TPSA74.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoro-3-pyridinyl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466776
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 171158598) is 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C=C1CC[N+]([O-])(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QARBKVDEPDEZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-13-5-7-24(26,8-6-13)14(2)18(25,10-23-12-21-11-22-23)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 364.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(4-methylidene-1-oxidopiperidin-1-ium-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 171158598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).