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

C28H31ClF2N2O3 — CID 67049950

IUPACmethyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C28H31ClF2N2O3/c1-35-28(34)19-8-6-17(7-9-19)15-33-25-14-23(31)22(30)13-24(25)32-27(33)21-11-10-20(29)12-26(21)36-16-18-4-2-3-5-18/h10-14,17-19H,2-9,15-16H2,1H3
InChIKeyCVYMBLSVZDCMOS-UHFFFAOYSA-N
MW517.02 g/mol
LogP7.18
Rot. Bonds7

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

methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 67049950) has the molecular formula C28H31ClF2N2O3 and a molecular weight of 517.02 g/mol. Its IUPAC name is methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate
PubChem CID67049950
Molecular FormulaC28H31ClF2N2O3
Molecular Weight517.02 g/mol
Exact Mass516.20
IUPAC Namemethyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C28H31ClF2N2O3/c1-35-28(34)19-8-6-17(7-9-19)15-33-25-14-23(31)22(30)13-24(25)32-27(33)21-11-10-20(29)12-26(21)36-16-18-4-2-3-5-18/h10-14,17-19H,2-9,15-16H2,1H3
InChIKeyCVYMBLSVZDCMOS-UHFFFAOYSA-N
XLogP7.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate (CID 67049950) is methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)CC1.
What is the InChIKey of methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is CVYMBLSVZDCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N2O3/c1-35-28(34)19-8-6-17(7-9-19)15-33-25-14-23(31)22(30)13-24(25)32-27(33)21-11-10-20(29)12-26(21)36-16-18-4-2-3-5-18/h10-14,17-19H,2-9,15-16H2,1H3.
What are the key properties of methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 517.02 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67049950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).