3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C32H24F5N3O4 — CID 168904329

IUPAC3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1c(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(OC(F)(F)F)C6)cc5)cc4)c(F)cc3[nH]2)cccc1C(=O)O
InChIInChI=1S/C32H24F5N3O4/c1-17-23(30(41)42)3-2-4-26(17)43-31-38-25-13-24(33)27(28(34)29(25)39-31)21-11-9-20(10-12-21)19-7-5-18(6-8-19)14-40-15-22(16-40)44-32(35,36)37/h2-13,22H,14-16H2,1H3,(H,38,39)(H,41,42)
InChIKeyJXGGDFZFMSKKLZ-UHFFFAOYSA-N
MW609.55 g/mol
LogP7.69
Rot. Bonds8

About 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 168904329) has the molecular formula C32H24F5N3O4 and a molecular weight of 609.55 g/mol. Its IUPAC name is 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID168904329
Molecular FormulaC32H24F5N3O4
Molecular Weight609.55 g/mol
Exact Mass609.17
IUPAC Name3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1c(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(OC(F)(F)F)C6)cc5)cc4)c(F)cc3[nH]2)cccc1C(=O)O
InChIInChI=1S/C32H24F5N3O4/c1-17-23(30(41)42)3-2-4-26(17)43-31-38-25-13-24(33)27(28(34)29(25)39-31)21-11-9-20(10-12-21)19-7-5-18(6-8-19)14-40-15-22(16-40)44-32(35,36)37/h2-13,22H,14-16H2,1H3,(H,38,39)(H,41,42)
InChIKeyJXGGDFZFMSKKLZ-UHFFFAOYSA-N
XLogP7.69
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid with MolForge

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Related Compounds

5-[[5-[4-[4-[[3-[2,2-difluoroethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]azetidin-1-yl]methyl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 168904288
(3S,3aR,6S,6aR)-6-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285495
[4-[4-[4,6-difluoro-2-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-1H-benzimidazol-5-yl]phenyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 123620469
methyl 5-[4,6-difluoro-5-[4-[4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 168904297
6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 170172759
(3R,3aR,6R,6aR)-6-[[5-[4-(4-cyclopropylsulfonylpiperazin-1-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118285564
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
CID 44525100
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 19325526
2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
CID 166065021
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 168904329) is 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1c(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(OC(F)(F)F)C6)cc5)cc4)c(F)cc3[nH]2)cccc1C(=O)O.
What is the InChIKey of 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is JXGGDFZFMSKKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F5N3O4/c1-17-23(30(41)42)3-2-4-26(17)43-31-38-25-13-24(33)27(28(34)29(25)39-31)21-11-9-20(10-12-21)19-7-5-18(6-8-19)14-40-15-22(16-40)44-32(35,36)37/h2-13,22H,14-16H2,1H3,(H,38,39)(H,41,42).
What are the key properties of 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 609.55 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 168904329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).