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

C26H26FN3O — CID 10158788

IUPAC3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile
SMILESCOc1ccc(-c2ccc(C#N)cc2F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C26H26FN3O/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/t24-,26-/m0/s1
InChIKeyBJOOHYLOKXAENV-AHWVRZQESA-N
MW415.51 g/mol
LogP4.96
Rot. Bonds6

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

3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile (PubChem CID 10158788) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile
PubChem CID10158788
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC Name3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile
SMILESCOc1ccc(-c2ccc(C#N)cc2F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C26H26FN3O/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/t24-,26-/m0/s1
InChIKeyBJOOHYLOKXAENV-AHWVRZQESA-N
XLogP4.96
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile (CID 10158788) is 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile is COc1ccc(-c2ccc(C#N)cc2F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of 3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile?
The InChIKey is BJOOHYLOKXAENV-AHWVRZQESA-N. The full InChI is InChI=1S/C26H26FN3O/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/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?
3-fluoro-4-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]benzonitrile has a molecular weight of 415.51 g/mol, XLogP of 4.96, 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 is sourced from PubChem (CID 10158788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).