(2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride

C25H28Cl3N3O — CID 139981731

IUPAC(2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc([C@@H]2NCCC[C@@H]2NCc2cc(-c3ccncc3)cc3ccoc23)cc1
InChIInChI=1S/C25H25N3O.3ClH/c1-2-5-19(6-3-1)24-23(7-4-11-27-24)28-17-22-16-21(18-8-12-26-13-9-18)15-20-10-14-29-25(20)22;;;/h1-3,5-6,8-10,12-16,23-24,27-28H,4,7,11,17H2;3*1H/t23-,24-;;;/m0.../s1
InChIKeyKTQQFHOHAMYNQY-HFYJLKHYSA-N
MW492.88 g/mol
LogP6.34
Rot. Bonds5

About (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride

(2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride (PubChem CID 139981731) has the molecular formula C25H28Cl3N3O and a molecular weight of 492.88 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride
PubChem CID139981731
Molecular FormulaC25H28Cl3N3O
Molecular Weight492.88 g/mol
Exact Mass491.13
IUPAC Name(2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride
SMILESCl.Cl.Cl.c1ccc([C@@H]2NCCC[C@@H]2NCc2cc(-c3ccncc3)cc3ccoc23)cc1
InChIInChI=1S/C25H25N3O.3ClH/c1-2-5-19(6-3-1)24-23(7-4-11-27-24)28-17-22-16-21(18-8-12-26-13-9-18)15-20-10-14-29-25(20)22;;;/h1-3,5-6,8-10,12-16,23-24,27-28H,4,7,11,17H2;3*1H/t23-,24-;;;/m0.../s1
InChIKeyKTQQFHOHAMYNQY-HFYJLKHYSA-N
XLogP6.34
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride with MolForge

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Related Compounds

2-phenyl-N-[(5-pyrimidin-5-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine
CID 21220946
(2R,3R)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;dihydrochloride
CID 70107730
(2R,3R)-2-phenyl-N-[(5-pyridin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine
CID 54192151
N-[[5-(furan-3-yl)-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-3-amine
CID 21220897
(2S,3S)-2-phenyl-N-[(5-pyrazin-2-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine
CID 70107326
2-phenyl-N-[[5-(1,3-thiazol-2-yl)-1-benzofuran-7-yl]methyl]piperidin-3-amine
CID 21220851
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2S,3S)-2-phenyl-N-(quinolin-8-ylmethyl)piperidin-3-amine;hydrochloride
CID 67619110
(2R,3S)-N-[(2-chlorophenyl)methyl]-2-phenylpiperidin-3-amine
CID 54529861
2-[[(2-phenylpiperidin-3-yl)amino]methyl]benzene-1,4-diol
CID 11695097
(2S,3S)-N-benzyl-2-phenylpiperidin-3-amine
CID 67754429
(2S,3S)-N-[[2-methoxy-5-(1,3-oxazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 54104125

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride?
The IUPAC name of (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride (CID 139981731) is (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride.
What is the SMILES notation for (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride?
The canonical SMILES for (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride is Cl.Cl.Cl.c1ccc([C@@H]2NCCC[C@@H]2NCc2cc(-c3ccncc3)cc3ccoc23)cc1.
What is the InChIKey of (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride?
The InChIKey is KTQQFHOHAMYNQY-HFYJLKHYSA-N. The full InChI is InChI=1S/C25H25N3O.3ClH/c1-2-5-19(6-3-1)24-23(7-4-11-27-24)28-17-22-16-21(18-8-12-26-13-9-18)15-20-10-14-29-25(20)22;;;/h1-3,5-6,8-10,12-16,23-24,27-28H,4,7,11,17H2;3*1H/t23-,24-;;;/m0.../s1.
What are the key properties of (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride?
(2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride has a molecular weight of 492.88 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-phenyl-N-[(5-pyridin-4-yl-1-benzofuran-7-yl)methyl]piperidin-3-amine;trihydrochloride is sourced from PubChem (CID 139981731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).