2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

C27H30FN5O — CID 123986104

IUPAC2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(NC3CCCCC3Nc3ncc(-c4ccccc4)o3)C2)cc1F
InChIInChI=1S/C27H30FN5O/c28-23-15-22(13-12-20(23)16-29)33-14-6-9-21(18-33)31-24-10-4-5-11-25(24)32-27-30-17-26(34-27)19-7-2-1-3-8-19/h1-3,7-8,12-13,15,17,21,24-25,31H,4-6,9-11,14,18H2,(H,30,32)
InChIKeyQCQPFMMCWPGIIH-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.33
Rot. Bonds6

About 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 123986104) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
PubChem CID123986104
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(NC3CCCCC3Nc3ncc(-c4ccccc4)o3)C2)cc1F
InChIInChI=1S/C27H30FN5O/c28-23-15-22(13-12-20(23)16-29)33-14-6-9-21(18-33)31-24-10-4-5-11-25(24)32-27-30-17-26(34-27)19-7-2-1-3-8-19/h1-3,7-8,12-13,15,17,21,24-25,31H,4-6,9-11,14,18H2,(H,30,32)
InChIKeyQCQPFMMCWPGIIH-UHFFFAOYSA-N
XLogP5.33
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (CID 123986104) is 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(NC3CCCCC3Nc3ncc(-c4ccccc4)o3)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is QCQPFMMCWPGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c28-23-15-22(13-12-20(23)16-29)33-14-6-9-21(18-33)31-24-10-4-5-11-25(24)32-27-30-17-26(34-27)19-7-2-1-3-8-19/h1-3,7-8,12-13,15,17,21,24-25,31H,4-6,9-11,14,18H2,(H,30,32).
What are the key properties of 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 459.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[[2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 123986104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).