6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol

C28H29ClFN3O2 — CID 14013155

IUPAC6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
SMILESOc1ccc(CCN2CCC(Cc3nc4cc(Cl)c(O)cc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H29ClFN3O2/c29-24-16-25-26(17-27(24)35)33(18-21-1-5-22(30)6-2-21)28(31-25)15-20-10-13-32(14-11-20)12-9-19-3-7-23(34)8-4-19/h1-8,16-17,20,34-35H,9-15,18H2
InChIKeyIETDFGMEFGTNOB-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.79
Rot. Bonds7

About 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol

6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol (PubChem CID 14013155) has the molecular formula C28H29ClFN3O2 and a molecular weight of 494.01 g/mol. Its IUPAC name is 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol.

Molecular Properties

Compound Name6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
PubChem CID14013155
Molecular FormulaC28H29ClFN3O2
Molecular Weight494.01 g/mol
Exact Mass493.19
IUPAC Name6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol
SMILESOc1ccc(CCN2CCC(Cc3nc4cc(Cl)c(O)cc4n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H29ClFN3O2/c29-24-16-25-26(17-27(24)35)33(18-21-1-5-22(30)6-2-21)28(31-25)15-20-10-13-32(14-11-20)12-9-19-3-7-23(34)8-4-19/h1-8,16-17,20,34-35H,9-15,18H2
InChIKeyIETDFGMEFGTNOB-UHFFFAOYSA-N
XLogP5.79
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
The IUPAC name of 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol (CID 14013155) is 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol.
What is the SMILES notation for 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
The canonical SMILES for 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol is Oc1ccc(CCN2CCC(Cc3nc4cc(Cl)c(O)cc4n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
The InChIKey is IETDFGMEFGTNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2/c29-24-16-25-26(17-27(24)35)33(18-21-1-5-22(30)6-2-21)28(31-25)15-20-10-13-32(14-11-20)12-9-19-3-7-23(34)8-4-19/h1-8,16-17,20,34-35H,9-15,18H2.
What are the key properties of 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol?
6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol has a molecular weight of 494.01 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol is sourced from PubChem (CID 14013155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).