(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride

C18H23ClFN3O — CID 127021168

IUPAC(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride
SMILESCl.O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1NCc1ccccn1
InChIInChI=1S/C18H22FN3O.ClH/c19-15-6-4-14(5-7-15)12-22-10-8-17(18(23)13-22)21-11-16-3-1-2-9-20-16;/h1-7,9,17-18,21,23H,8,10-13H2;1H/t17-,18-;/m1./s1
InChIKeyKIWJZZUOQZRNSK-JAXOOIEVSA-N
MW351.85 g/mol
LogP2.37
Rot. Bonds5

About (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride

(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride (PubChem CID 127021168) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride
PubChem CID127021168
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride
SMILESCl.O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1NCc1ccccn1
InChIInChI=1S/C18H22FN3O.ClH/c19-15-6-4-14(5-7-15)12-22-10-8-17(18(23)13-22)21-11-16-3-1-2-9-20-16;/h1-7,9,17-18,21,23H,8,10-13H2;1H/t17-,18-;/m1./s1
InChIKeyKIWJZZUOQZRNSK-JAXOOIEVSA-N
XLogP2.37
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
The IUPAC name of (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride (CID 127021168) is (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
The canonical SMILES for (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride is Cl.O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1NCc1ccccn1.
What is the InChIKey of (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
The InChIKey is KIWJZZUOQZRNSK-JAXOOIEVSA-N. The full InChI is InChI=1S/C18H22FN3O.ClH/c19-15-6-4-14(5-7-15)12-22-10-8-17(18(23)13-22)21-11-16-3-1-2-9-20-16;/h1-7,9,17-18,21,23H,8,10-13H2;1H/t17-,18-;/m1./s1.
What are the key properties of (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride?
(3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride has a molecular weight of 351.85 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-fluorophenyl)methyl]-4-(pyridin-2-ylmethylamino)piperidin-3-ol;hydrochloride is sourced from PubChem (CID 127021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).