4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

C24H21F2N3O — CID 127027037

IUPAC4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H21F2N3O/c25-22-6-5-19(11-23(22)26)24-21(18-3-1-16(13-27)2-4-18)12-20(14-29-24)30-15-17-7-9-28-10-8-17/h1-6,11-12,14,17,28H,7-10,15H2
InChIKeyMGSPWPZDAXFOAD-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.94
Rot. Bonds5

About 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile

4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (PubChem CID 127027037) has the molecular formula C24H21F2N3O and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
PubChem CID127027037
Molecular FormulaC24H21F2N3O
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H21F2N3O/c25-22-6-5-19(11-23(22)26)24-21(18-3-1-16(13-27)2-4-18)12-20(14-29-24)30-15-17-7-9-28-10-8-17/h1-6,11-12,14,17,28H,7-10,15H2
InChIKeyMGSPWPZDAXFOAD-UHFFFAOYSA-N
XLogP4.94
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Sarizotan
CID 6918388
Pilavapadin
CID 118419773
Aqw-051
CID 50914822
3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
3-[(2S)-2-amino-3-(naphthalen-2-yl)propoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10309398
6-{5-[(2S)-2-amino-3-cyclohexylpropoxy]pyridin-3-yl}isoquinoline
CID 23647001
(R)-4-(5-(Pyrrolidin-3-ylmethoxy)-2-(p-tolyl)pyridin-3-yl)benzonitrile
CID 72793898
(R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777738
3-((S)-1-Azetidin-2-ylmethoxy)-5-phenyl-pyridine
CID 22872635
7-(5-Propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57485797
7-(5-Phenoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57485799
Aak1-IN-5
CID 118420559

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile (CID 127027037) is 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
The InChIKey is MGSPWPZDAXFOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O/c25-22-6-5-19(11-23(22)26)24-21(18-3-1-16(13-27)2-4-18)12-20(14-29-24)30-15-17-7-9-28-10-8-17/h1-6,11-12,14,17,28H,7-10,15H2.
What are the key properties of 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile?
4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile has a molecular weight of 405.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127027037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).