4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol

C27H31FN4O — CID 157040368

IUPAC4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol
SMILESOc1ccc(CCN2CCC(NC3Nc4ccccc4N3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,27,29-30,33H,13-19H2
InChIKeySVSRYTRXGDWGPT-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.54
Rot. Bonds7

About 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol

4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol (PubChem CID 157040368) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol
PubChem CID157040368
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol
SMILESOc1ccc(CCN2CCC(NC3Nc4ccccc4N3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H31FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,27,29-30,33H,13-19H2
InChIKeySVSRYTRXGDWGPT-UHFFFAOYSA-N
XLogP4.54
TPSA50.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol?
The IUPAC name of 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol (CID 157040368) is 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol is Oc1ccc(CCN2CCC(NC3Nc4ccccc4N3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol?
The InChIKey is SVSRYTRXGDWGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,27,29-30,33H,13-19H2.
What are the key properties of 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol?
4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol has a molecular weight of 446.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-[(4-fluorophenyl)methyl]-1,2-dihydrobenzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol is sourced from PubChem (CID 157040368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).