4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile

C25H26N4O — CID 18392947

IUPAC4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESC[C@H]1C(=O)N(c2ccccc2)CC[C@@H]1CCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H26N4O/c1-19-22(13-14-29(25(19)30)23-5-3-2-4-6-23)11-12-24-16-27-18-28(24)17-21-9-7-20(15-26)8-10-21/h2-10,16,18-19,22H,11-14,17H2,1H3/t19-,22+/m1/s1
InChIKeyCIMTWGKQWNFEIV-KNQAVFIVSA-N
MW398.51 g/mol
LogP4.42
Rot. Bonds6

About 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18392947) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID18392947
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESC[C@H]1C(=O)N(c2ccccc2)CC[C@@H]1CCc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H26N4O/c1-19-22(13-14-29(25(19)30)23-5-3-2-4-6-23)11-12-24-16-27-18-28(24)17-21-9-7-20(15-26)8-10-21/h2-10,16,18-19,22H,11-14,17H2,1H3/t19-,22+/m1/s1
InChIKeyCIMTWGKQWNFEIV-KNQAVFIVSA-N
XLogP4.42
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile (CID 18392947) is 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile is C[C@H]1C(=O)N(c2ccccc2)CC[C@@H]1CCc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is CIMTWGKQWNFEIV-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H26N4O/c1-19-22(13-14-29(25(19)30)23-5-3-2-4-6-23)11-12-24-16-27-18-28(24)17-21-9-7-20(15-26)8-10-21/h2-10,16,18-19,22H,11-14,17H2,1H3/t19-,22+/m1/s1.
What are the key properties of 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18392947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).