1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C36H39FN4O5 — CID 142999561

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCC4)ccc3N3CCOCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C36H39FN4O5/c37-30-22-28(46-23-26-20-24(35(42)40-14-4-5-15-40)8-12-32(26)39-16-18-45-19-17-39)10-11-29(30)34-38-31-21-25(36(43)44)9-13-33(31)41(34)27-6-2-1-3-7-27/h8-13,20-22,27H,1-7,14-19,23H2,(H,43,44)
InChIKeyAXMQLCOHFDKVBF-UHFFFAOYSA-N
MW626.73 g/mol
LogP6.70
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 142999561) has the molecular formula C36H39FN4O5 and a molecular weight of 626.73 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID142999561
Molecular FormulaC36H39FN4O5
Molecular Weight626.73 g/mol
Exact Mass626.29
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCC4)ccc3N3CCOCC3)cc1F)n2C1CCCCC1
InChIInChI=1S/C36H39FN4O5/c37-30-22-28(46-23-26-20-24(35(42)40-14-4-5-15-40)8-12-32(26)39-16-18-45-19-17-39)10-11-29(30)34-38-31-21-25(36(43)44)9-13-33(31)41(34)27-6-2-1-3-7-27/h8-13,20-22,27H,1-7,14-19,23H2,(H,43,44)
InChIKeyAXMQLCOHFDKVBF-UHFFFAOYSA-N
XLogP6.70
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 142999561) is 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCC4)ccc3N3CCOCC3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is AXMQLCOHFDKVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O5/c37-30-22-28(46-23-26-20-24(35(42)40-14-4-5-15-40)8-12-32(26)39-16-18-45-19-17-39)10-11-29(30)34-38-31-21-25(36(43)44)9-13-33(31)41(34)27-6-2-1-3-7-27/h8-13,20-22,27H,1-7,14-19,23H2,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 626.73 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-morpholin-4-yl-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).