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

C48H38F4N4O5 — CID 168904288

IUPAC5-[[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
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(N(CC(F)F)C(=O)OCC7c8ccccc8-c8ccccc87)C6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C48H38F4N4O5/c1-27-10-19-33(20-38(27)46(57)58)61-47-53-41-21-40(49)43(44(52)45(41)54-47)31-17-15-30(16-18-31)29-13-11-28(12-14-29)22-55-23-32(24-55)56(25-42(50)51)48(59)60-26-39-36-8-4-2-6-34(36)35-7-3-5-9-37(35)39/h2-21,32,39,42H,22-26H2,1H3,(H,53,54)(H,57,58)
InChIKeyVRBSXKMQCZGKTR-UHFFFAOYSA-N
MW826.85 g/mol
LogP10.67
Rot. Bonds12

About 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

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 (PubChem CID 168904288) has the molecular formula C48H38F4N4O5 and a molecular weight of 826.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID168904288
Molecular FormulaC48H38F4N4O5
Molecular Weight826.85 g/mol
Exact Mass826.28
IUPAC Name5-[[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
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(N(CC(F)F)C(=O)OCC7c8ccccc8-c8ccccc87)C6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C48H38F4N4O5/c1-27-10-19-33(20-38(27)46(57)58)61-47-53-41-21-40(49)43(44(52)45(41)54-47)31-17-15-30(16-18-31)29-13-11-28(12-14-29)22-55-23-32(24-55)56(25-42(50)51)48(59)60-26-39-36-8-4-2-6-34(36)35-7-3-5-9-37(35)39/h2-21,32,39,42H,22-26H2,1H3,(H,53,54)(H,57,58)
InChIKeyVRBSXKMQCZGKTR-UHFFFAOYSA-N
XLogP10.67
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.85
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 91093259
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267713
5-[[6-(fluoromethyl)-5-[4-(2-methoxy-3-pyridinyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 118965110
6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 170172759
2-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-oxazolidine-5-carboxylic acid
CID 136576217
ethyl N-(1-benzylpiperidin-4-yl)-N-propylcarbamate
CID 19913772
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(N(CC(F)F)C(=O)OCC7c8ccccc8-c8ccccc87)C6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is VRBSXKMQCZGKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F4N4O5/c1-27-10-19-33(20-38(27)46(57)58)61-47-53-41-21-40(49)43(44(52)45(41)54-47)31-17-15-30(16-18-31)29-13-11-28(12-14-29)22-55-23-32(24-55)56(25-42(50)51)48(59)60-26-39-36-8-4-2-6-34(36)35-7-3-5-9-37(35)39/h2-21,32,39,42H,22-26H2,1H3,(H,53,54)(H,57,58).
What are the key properties of 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?
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 has a molecular weight of 826.85 g/mol, XLogP of 10.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168904288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).