4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide

C28H26FN3O5 — CID 20519360

IUPAC4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide
SMILESCOc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)O2)cc1
InChIInChI=1S/C28H26FN3O5/c1-34-24-10-4-21(5-11-24)28(18-32-15-14-30-19-32)36-17-26(37-28)16-35-25-12-8-23(9-13-25)31-27(33)20-2-6-22(29)7-3-20/h2-15,19,26H,16-18H2,1H3,(H,31,33)
InChIKeyNTXWRHGEJOPDDR-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.63
Rot. Bonds9

About 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide

4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide (PubChem CID 20519360) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide
PubChem CID20519360
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide
SMILESCOc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)O2)cc1
InChIInChI=1S/C28H26FN3O5/c1-34-24-10-4-21(5-11-24)28(18-32-15-14-30-19-32)36-17-26(37-28)16-35-25-12-8-23(9-13-25)31-27(33)20-2-6-22(29)7-3-20/h2-15,19,26H,16-18H2,1H3,(H,31,33)
InChIKeyNTXWRHGEJOPDDR-UHFFFAOYSA-N
XLogP4.63
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide with MolForge

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Related Compounds

[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
CID 54492013
1-amino-3-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]thiourea
CID 23461035
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
CID 23460951
[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
CID 88771118
1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole
CID 23335435
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88794252
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea
CID 12854690

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide (CID 20519360) is 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide is COc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)O2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide?
The InChIKey is NTXWRHGEJOPDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-34-24-10-4-21(5-11-24)28(18-32-15-14-30-19-32)36-17-26(37-28)16-35-25-12-8-23(9-13-25)31-27(33)20-2-6-22(29)7-3-20/h2-15,19,26H,16-18H2,1H3,(H,31,33).
What are the key properties of 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide?
4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide is sourced from PubChem (CID 20519360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).