3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile

C21H18F2N4 — CID 133430705

IUPAC3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCCC(c3ncc(-c4ccccc4)[nH]3)C2)c(F)c1
InChIInChI=1S/C21H18F2N4/c22-17-9-14(11-24)10-18(23)20(17)27-8-4-7-16(13-27)21-25-12-19(26-21)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16H,4,7-8,13H2,(H,25,26)
InChIKeyJMLDJINBDHNPKC-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.61
Rot. Bonds3

About 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile

3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile (PubChem CID 133430705) has the molecular formula C21H18F2N4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
PubChem CID133430705
Molecular FormulaC21H18F2N4
Molecular Weight364.40 g/mol
Exact Mass364.15
IUPAC Name3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCCC(c3ncc(-c4ccccc4)[nH]3)C2)c(F)c1
InChIInChI=1S/C21H18F2N4/c22-17-9-14(11-24)10-18(23)20(17)27-8-4-7-16(13-27)21-25-12-19(26-21)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16H,4,7-8,13H2,(H,25,26)
InChIKeyJMLDJINBDHNPKC-UHFFFAOYSA-N
XLogP4.61
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile (CID 133430705) is 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile is N#Cc1cc(F)c(N2CCCC(c3ncc(-c4ccccc4)[nH]3)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
The InChIKey is JMLDJINBDHNPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4/c22-17-9-14(11-24)10-18(23)20(17)27-8-4-7-16(13-27)21-25-12-19(26-21)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16H,4,7-8,13H2,(H,25,26).
What are the key properties of 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile?
3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile has a molecular weight of 364.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133430705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).