4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid

C27H29ClF2N2O3 — CID 58209259

IUPAC4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C27H29ClF2N2O3/c28-19-9-10-20(25(11-19)35-15-17-3-1-2-4-17)26-31-23-12-21(29)22(30)13-24(23)32(26)14-16-5-7-18(8-6-16)27(33)34/h9-13,16-18H,1-8,14-15H2,(H,33,34)
InChIKeyGIGLCBIJTBRXAQ-UHFFFAOYSA-N
MW502.99 g/mol
LogP7.09
Rot. Bonds7

About 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58209259) has the molecular formula C27H29ClF2N2O3 and a molecular weight of 502.99 g/mol. Its IUPAC name is 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID58209259
Molecular FormulaC27H29ClF2N2O3
Molecular Weight502.99 g/mol
Exact Mass502.18
IUPAC Name4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C27H29ClF2N2O3/c28-19-9-10-20(25(11-19)35-15-17-3-1-2-4-17)26-31-23-12-21(29)22(30)13-24(23)32(26)14-16-5-7-18(8-6-16)27(33)34/h9-13,16-18H,1-8,14-15H2,(H,33,34)
InChIKeyGIGLCBIJTBRXAQ-UHFFFAOYSA-N
XLogP7.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 58209259) is 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)CC1.
What is the InChIKey of 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GIGLCBIJTBRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O3/c28-19-9-10-20(25(11-19)35-15-17-3-1-2-4-17)26-31-23-12-21(29)22(30)13-24(23)32(26)14-16-5-7-18(8-6-16)27(33)34/h9-13,16-18H,1-8,14-15H2,(H,33,34).
What are the key properties of 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 502.99 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58209259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).