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

C16H14F2N4O2 — CID 3009137

IUPAC1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole
SMILESFc1ccc([C@@]2(n3ccnc3)OC[C@H](Cn3ccnc3)O2)c(F)c1
InChIInChI=1S/C16H14F2N4O2/c17-12-1-2-14(15(18)7-12)16(22-6-4-20-11-22)23-9-13(24-16)8-21-5-3-19-10-21/h1-7,10-11,13H,8-9H2/t13-,16+/m0/s1
InChIKeyGNMFUJMWNNZWRK-XJKSGUPXSA-N
MW332.31 g/mol
LogP2.13
Rot. Bonds4

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

1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole (PubChem CID 3009137) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole
PubChem CID3009137
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole
SMILESFc1ccc([C@@]2(n3ccnc3)OC[C@H](Cn3ccnc3)O2)c(F)c1
InChIInChI=1S/C16H14F2N4O2/c17-12-1-2-14(15(18)7-12)16(22-6-4-20-11-22)23-9-13(24-16)8-21-5-3-19-10-21/h1-7,10-11,13H,8-9H2/t13-,16+/m0/s1
InChIKeyGNMFUJMWNNZWRK-XJKSGUPXSA-N
XLogP2.13
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole
CID 10641295
[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 10827753
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]imidazole
CID 22285361
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazole
CID 66360136
1-[2-(2-chlorophenyl)oxiran-2-yl]-1-(2,4-difluorophenyl)-2-imidazol-1-ylethanol
CID 19913066
1-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]imidazole
CID 174800005
[(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
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-[(2,5-difluorophenyl)methyl]-4-(imidazol-1-ylmethyl)piperidine
CID 90493839
1-[[4-[2-(4-chlorophenyl)ethyl]-2-[(4-fluorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 140539082
1-[2-chloro-2-(2,4-difluorophenyl)ethyl]imidazole
CID 21402230

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole (CID 3009137) is 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole is Fc1ccc([C@@]2(n3ccnc3)OC[C@H](Cn3ccnc3)O2)c(F)c1.
What is the InChIKey of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole?
The InChIKey is GNMFUJMWNNZWRK-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c17-12-1-2-14(15(18)7-12)16(22-6-4-20-11-22)23-9-13(24-16)8-21-5-3-19-10-21/h1-7,10-11,13H,8-9H2/t13-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole?
1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-imidazol-1-yl-1,3-dioxolan-4-yl]methyl]imidazole has a molecular weight of 332.31 g/mol, XLogP of 2.13, 4 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-yl-1,3-dioxolan-4-yl]methyl]imidazole is sourced from PubChem (CID 3009137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).