3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid

C29H26F3N3O4 — CID 45279041

IUPAC3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(C2CCCCC2)n2c(C(O)c3ccc(F)cc3)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C29H26F3N3O4/c30-19-11-9-17(10-12-19)26(36)27-34-23-14-21(31)22(32)15-24(23)35(27)25(16-5-2-1-3-6-16)28(37)33-20-8-4-7-18(13-20)29(38)39/h4,7-16,25-26,36H,1-3,5-6H2,(H,33,37)(H,38,39)
InChIKeyHHPKOBWJDJUSFK-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.99
Rot. Bonds7

About 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid

3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid (PubChem CID 45279041) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
PubChem CID45279041
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(C2CCCCC2)n2c(C(O)c3ccc(F)cc3)nc3cc(F)c(F)cc32)c1
InChIInChI=1S/C29H26F3N3O4/c30-19-11-9-17(10-12-19)26(36)27-34-23-14-21(31)22(32)15-24(23)35(27)25(16-5-2-1-3-6-16)28(37)33-20-8-4-7-18(13-20)29(38)39/h4,7-16,25-26,36H,1-3,5-6H2,(H,33,37)(H,38,39)
InChIKeyHHPKOBWJDJUSFK-UHFFFAOYSA-N
XLogP5.99
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid (CID 45279041) is 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)C(C2CCCCC2)n2c(C(O)c3ccc(F)cc3)nc3cc(F)c(F)cc32)c1.
What is the InChIKey of 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?
The InChIKey is HHPKOBWJDJUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c30-19-11-9-17(10-12-19)26(36)27-34-23-14-21(31)22(32)15-24(23)35(27)25(16-5-2-1-3-6-16)28(37)33-20-8-4-7-18(13-20)29(38)39/h4,7-16,25-26,36H,1-3,5-6H2,(H,33,37)(H,38,39).
What are the key properties of 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?
3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 537.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclohexyl-2-[5,6-difluoro-2-[(4-fluorophenyl)-hydroxymethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 45279041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).