4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid

C21H16F2N4O4 — CID 67615081

IUPAC4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(CC2COC(Cn3cncn3)(c3ccc(F)cc3F)O2)c1
InChIInChI=1S/C21H16F2N4O4/c22-15-2-4-18(19(23)7-15)21(10-27-12-25-11-26-27)30-9-16(31-21)6-14-5-13(8-24)1-3-17(14)20(28)29/h1-5,7,11-12,16H,6,9-10H2,(H,28,29)
InChIKeyXQUNUXUVODCGAP-UHFFFAOYSA-N
MW426.38 g/mol
LogP2.64
Rot. Bonds6

About 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid

4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid (PubChem CID 67615081) has the molecular formula C21H16F2N4O4 and a molecular weight of 426.38 g/mol. Its IUPAC name is 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid
PubChem CID67615081
Molecular FormulaC21H16F2N4O4
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid
SMILESN#Cc1ccc(C(=O)O)c(CC2COC(Cn3cncn3)(c3ccc(F)cc3F)O2)c1
InChIInChI=1S/C21H16F2N4O4/c22-15-2-4-18(19(23)7-15)21(10-27-12-25-11-26-27)30-9-16(31-21)6-14-5-13(8-24)1-3-17(14)20(28)29/h1-5,7,11-12,16H,6,9-10H2,(H,28,29)
InChIKeyXQUNUXUVODCGAP-UHFFFAOYSA-N
XLogP2.64
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(4-nitrophenyl)piperazine
CID 14349856
[4-amino-2-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone
CID 72656932
1-[4-[4-[4-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-propan-2-ylimidazolidin-2-one
CID 11411233
4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3-dimethyl-2-oxobutyl)-1,2,4-triazol-3-one
CID 57206508
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;hydrate
CID 174760538
1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea
CID 70098555
1-butan-2-yl-3-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazol-2-one
CID 19980376
2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2R,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 99717294
2-butan-2-yl-4-[4-[4-[4-[[(2R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 59520536
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 10996049
1-[4-[[(2R,4S)-2-(2-chloro-4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine;1-[4-[[(2R,4S)-2-(4-chloro-2-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine;1-[4-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
CID 157114596

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid?
The IUPAC name of 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid (CID 67615081) is 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid is N#Cc1ccc(C(=O)O)c(CC2COC(Cn3cncn3)(c3ccc(F)cc3F)O2)c1.
What is the InChIKey of 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid?
The InChIKey is XQUNUXUVODCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O4/c22-15-2-4-18(19(23)7-15)21(10-27-12-25-11-26-27)30-9-16(31-21)6-14-5-13(8-24)1-3-17(14)20(28)29/h1-5,7,11-12,16H,6,9-10H2,(H,28,29).
What are the key properties of 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid?
4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid has a molecular weight of 426.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 67615081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).