(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride

C15H21Cl3FN3O — CID 135304282

IUPAC(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2cc(Cl)cc(F)c21
InChIInChI=1S/C15H19ClFN3O.2ClH/c16-10-7-11(17)15-13(8-10)19-9-20(15)6-2-3-12-14(21)4-1-5-18-12;;/h7-9,12,14,18,21H,1-6H2;2*1H/t12-,14+;;/m1../s1
InChIKeySZHYPSJEULKVRQ-DAIKJZOUSA-N
MW384.71 g/mol
LogP3.57
Rot. Bonds4

About (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride (PubChem CID 135304282) has the molecular formula C15H21Cl3FN3O and a molecular weight of 384.71 g/mol. Its IUPAC name is (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
PubChem CID135304282
Molecular FormulaC15H21Cl3FN3O
Molecular Weight384.71 g/mol
Exact Mass383.07
IUPAC Name(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2cc(Cl)cc(F)c21
InChIInChI=1S/C15H19ClFN3O.2ClH/c16-10-7-11(17)15-13(8-10)19-9-20(15)6-2-3-12-14(21)4-1-5-18-12;;/h7-9,12,14,18,21H,1-6H2;2*1H/t12-,14+;;/m1../s1
InChIKeySZHYPSJEULKVRQ-DAIKJZOUSA-N
XLogP3.57
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-[3-(5-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304185
(2R,3S)-2-[3-[5-chloro-7-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304685
2-[3-(6,7-difluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304147
(2R,3S)-2-[3-(7-chloro-4-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304233
(2R,3S)-2-[3-[5-chloro-7-(4-methylthiophen-3-yl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304119
(2R,3S)-2-[3-[5-chloro-7-(3-methylimidazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;methane
CID 158060116
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746476
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304307
(2R,3S)-2-[3-(5-bromo-6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746395
(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746355
5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one
CID 135304121
(2R,3S)-2-[3-(6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 142411668

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride (CID 135304282) is (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride is Cl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2cc(Cl)cc(F)c21.
What is the InChIKey of (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
The InChIKey is SZHYPSJEULKVRQ-DAIKJZOUSA-N. The full InChI is InChI=1S/C15H19ClFN3O.2ClH/c16-10-7-11(17)15-13(8-10)19-9-20(15)6-2-3-12-14(21)4-1-5-18-12;;/h7-9,12,14,18,21H,1-6H2;2*1H/t12-,14+;;/m1../s1.
What are the key properties of (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride has a molecular weight of 384.71 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 135304282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).