4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol

C28H31FN4O — CID 23345188

IUPAC4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol
SMILESCc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O
InChIInChI=1S/C28H31FN4O/c1-20-18-21(8-11-27(20)34)12-15-32-16-13-24(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-22-6-9-23(29)10-7-22/h2-11,18,24,34H,12-17,19H2,1H3,(H,30,31)
InChIKeyFGHCPLVGQLEUSC-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.36
Rot. Bonds7

About 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol

4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol (PubChem CID 23345188) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol
PubChem CID23345188
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol
SMILESCc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O
InChIInChI=1S/C28H31FN4O/c1-20-18-21(8-11-27(20)34)12-15-32-16-13-24(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-22-6-9-23(29)10-7-22/h2-11,18,24,34H,12-17,19H2,1H3,(H,30,31)
InChIKeyFGHCPLVGQLEUSC-UHFFFAOYSA-N
XLogP5.36
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol?
The IUPAC name of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol (CID 23345188) is 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol.
What is the SMILES notation for 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol?
The canonical SMILES for 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol is Cc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O.
What is the InChIKey of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol?
The InChIKey is FGHCPLVGQLEUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-20-18-21(8-11-27(20)34)12-15-32-16-13-24(14-17-32)30-28-31-25-4-2-3-5-26(25)33(28)19-22-6-9-23(29)10-7-22/h2-11,18,24,34H,12-17,19H2,1H3,(H,30,31).
What are the key properties of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol?
4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol has a molecular weight of 458.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol is sourced from PubChem (CID 23345188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).