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

C28H32ClFN4O — CID 45260447

IUPAC4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride
SMILESCc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O.Cl
InChIInChI=1S/C28H31FN4O.ClH/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);1H
InChIKeyLGMHDOKSOZWPHS-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.78
Rot. Bonds7

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

4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride (PubChem CID 45260447) has the molecular formula C28H32ClFN4O and a molecular weight of 495.04 g/mol. Its IUPAC name is 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride
PubChem CID45260447
Molecular FormulaC28H32ClFN4O
Molecular Weight495.04 g/mol
Exact Mass494.22
IUPAC Name4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride
SMILESCc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O.Cl
InChIInChI=1S/C28H31FN4O.ClH/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);1H
InChIKeyLGMHDOKSOZWPHS-UHFFFAOYSA-N
XLogP5.78
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.78
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;hydrochloride?
The IUPAC name of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride (CID 45260447) is 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride.
What is the SMILES notation for 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride?
The canonical SMILES for 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride is Cc1cc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)ccc1O.Cl.
What is the InChIKey of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride?
The InChIKey is LGMHDOKSOZWPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O.ClH/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);1H.
What are the key properties of 4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride?
4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-2-methylphenol;hydrochloride has a molecular weight of 495.04 g/mol, XLogP of 5.78, 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;hydrochloride is sourced from PubChem (CID 45260447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).