[1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol

C27H33ClFN3O — CID 53324890

IUPAC[1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
SMILESOCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C27H33ClFN3O/c28-22-18-20(10-11-23(22)29)26-30-24-8-4-5-9-25(24)32(26)21-12-16-31(17-13-21)27(19-33)14-6-2-1-3-7-15-27/h4-5,8-11,18,21,33H,1-3,6-7,12-17,19H2
InChIKeyVQPNXBFJBVXIBH-UHFFFAOYSA-N
MW470.03 g/mol
LogP6.61
Rot. Bonds4

About [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol

[1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol (PubChem CID 53324890) has the molecular formula C27H33ClFN3O and a molecular weight of 470.03 g/mol. Its IUPAC name is [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol.

Molecular Properties

Compound Name[1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
PubChem CID53324890
Molecular FormulaC27H33ClFN3O
Molecular Weight470.03 g/mol
Exact Mass469.23
IUPAC Name[1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
SMILESOCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C27H33ClFN3O/c28-22-18-20(10-11-23(22)29)26-30-24-8-4-5-9-25(24)32(26)21-12-16-31(17-13-21)27(19-33)14-6-2-1-3-7-15-27/h4-5,8-11,18,21,33H,1-3,6-7,12-17,19H2
InChIKeyVQPNXBFJBVXIBH-UHFFFAOYSA-N
XLogP6.61
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.03
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
The IUPAC name of [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol (CID 53324890) is [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol.
What is the SMILES notation for [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
The canonical SMILES for [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol is OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
The InChIKey is VQPNXBFJBVXIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O/c28-22-18-20(10-11-23(22)29)26-30-24-8-4-5-9-25(24)32(26)21-12-16-31(17-13-21)27(19-33)14-6-2-1-3-7-15-27/h4-5,8-11,18,21,33H,1-3,6-7,12-17,19H2.
What are the key properties of [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
[1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol has a molecular weight of 470.03 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(3-chloro-4-fluorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol is sourced from PubChem (CID 53324890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).