1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole

C17H16F2N4O2 — CID 10641295

IUPAC1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole
SMILESFc1ccc([C@@]2(Cn3ccnc3)OC[C@H](Cn3ccnc3)O2)c(F)c1
InChIInChI=1S/C17H16F2N4O2/c18-13-1-2-15(16(19)7-13)17(10-23-6-4-21-12-23)24-9-14(25-17)8-22-5-3-20-11-22/h1-7,11-12,14H,8-10H2/t14-,17-/m0/s1
InChIKeyDPKHNDPXWPEXTM-YOEHRIQHSA-N
MW346.34 g/mol
LogP2.33
Rot. Bonds5

About 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole

1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole (PubChem CID 10641295) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole
PubChem CID10641295
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole
SMILESFc1ccc([C@@]2(Cn3ccnc3)OC[C@H](Cn3ccnc3)O2)c(F)c1
InChIInChI=1S/C17H16F2N4O2/c18-13-1-2-15(16(19)7-13)17(10-23-6-4-21-12-23)24-9-14(25-17)8-22-5-3-20-11-22/h1-7,11-12,14H,8-10H2/t14-,17-/m0/s1
InChIKeyDPKHNDPXWPEXTM-YOEHRIQHSA-N
XLogP2.33
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 10827753
1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole
CID 3009137
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]imidazole
CID 22285361
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
CID 54323619
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70589282
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole (CID 10641295) is 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole is Fc1ccc([C@@]2(Cn3ccnc3)OC[C@H](Cn3ccnc3)O2)c(F)c1.
What is the InChIKey of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole?
The InChIKey is DPKHNDPXWPEXTM-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c18-13-1-2-15(16(19)7-13)17(10-23-6-4-21-12-23)24-9-14(25-17)8-22-5-3-20-11-22/h1-7,11-12,14H,8-10H2/t14-,17-/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole?
1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole has a molecular weight of 346.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole is sourced from PubChem (CID 10641295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).