3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride

C26H28Cl2FN3O — CID 24799925

IUPAC3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride
SMILESCOc1ccc(-c2ccc(C#N)cc2F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C26H26FN3O.2ClH/c1-31-25-12-10-20(22-11-9-18(16-28)14-23(22)27)15-21(25)17-30-24-8-5-13-29-26(24)19-6-3-2-4-7-19;;/h2-4,6-7,9-12,14-15,24,26,29-30H,5,8,13,17H2,1H3;2*1H/t24-,26-;;/m0../s1
InChIKeyJHDOAEDXIIDQGF-CKOZUXCTSA-N
MW488.43 g/mol
LogP5.80
Rot. Bonds6

About 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride

3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride (PubChem CID 24799925) has the molecular formula C26H28Cl2FN3O and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride
PubChem CID24799925
Molecular FormulaC26H28Cl2FN3O
Molecular Weight488.43 g/mol
Exact Mass487.16
IUPAC Name3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride
SMILESCOc1ccc(-c2ccc(C#N)cc2F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C26H26FN3O.2ClH/c1-31-25-12-10-20(22-11-9-18(16-28)14-23(22)27)15-21(25)17-30-24-8-5-13-29-26(24)19-6-3-2-4-7-19;;/h2-4,6-7,9-12,14-15,24,26,29-30H,5,8,13,17H2,1H3;2*1H/t24-,26-;;/m0../s1
InChIKeyJHDOAEDXIIDQGF-CKOZUXCTSA-N
XLogP5.80
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride with MolForge

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2S,3S)-N-[[5-(furan-3-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 11793012
N-[[5-(furan-3-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 23276835
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2S,3S)-N-[[2-methoxy-5-(2-methyltetrazol-5-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67618812
N-[[2-methoxy-5-(6-methyl-2-pyridinyl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22620040
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride (CID 24799925) is 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride is COc1ccc(-c2ccc(C#N)cc2F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride?
The InChIKey is JHDOAEDXIIDQGF-CKOZUXCTSA-N. The full InChI is InChI=1S/C26H26FN3O.2ClH/c1-31-25-12-10-20(22-11-9-18(16-28)14-23(22)27)15-21(25)17-30-24-8-5-13-29-26(24)19-6-3-2-4-7-19;;/h2-4,6-7,9-12,14-15,24,26,29-30H,5,8,13,17H2,1H3;2*1H/t24-,26-;;/m0../s1.
What are the key properties of 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride?
3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride has a molecular weight of 488.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 24799925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).