2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C18H22F2N4O — CID 145196921

IUPAC2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC=C1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O/c1-2-14-5-7-23(8-6-14)10-18(25,11-24-13-21-12-22-24)16-4-3-15(19)9-17(16)20/h2-4,9,12-13,25H,5-8,10-11H2,1H3
InChIKeyKIVLHELOAQVDNX-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.49
Rot. Bonds5

About 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 145196921) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID145196921
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC=C1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O/c1-2-14-5-7-23(8-6-14)10-18(25,11-24-13-21-12-22-24)16-4-3-15(19)9-17(16)20/h2-4,9,12-13,25H,5-8,10-11H2,1H3
InChIKeyKIVLHELOAQVDNX-UHFFFAOYSA-N
XLogP2.49
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196912
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 101415903
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 156821603
3-(2,4-dichlorophenyl)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-methylprop-2-en-1-one
CID 141224247
1-[4-[(2-bromophenyl)methoxyimino]piperidin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46844035
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623939
2-(2,4-difluorophenyl)-1-[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 170650615
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 145196921) is 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol is CC=C1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is KIVLHELOAQVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-2-14-5-7-23(8-6-14)10-18(25,11-24-13-21-12-22-24)16-4-3-15(19)9-17(16)20/h2-4,9,12-13,25H,5-8,10-11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 348.40 g/mol, XLogP of 2.49, 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)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 145196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).