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

C28H31FN4O — CID 162261117

IUPAC2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)o3)C2)cc1F
InChIInChI=1S/C28H31FN4O/c29-25-16-24(13-12-23(25)17-30)33-14-6-7-20(19-33)15-22-10-4-5-11-26(22)32-28-31-18-27(34-28)21-8-2-1-3-9-21/h1-3,8-9,12-13,16,18,20,22,26H,4-7,10-11,14-15,19H2,(H,31,32)/t20-,22+,26-/m1/s1
InChIKeyZZGNHYIGAPIBOQ-LIXHSBQKSA-N
MW458.58 g/mol
LogP6.63
Rot. Bonds6

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

2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 162261117) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile
PubChem CID162261117
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)o3)C2)cc1F
InChIInChI=1S/C28H31FN4O/c29-25-16-24(13-12-23(25)17-30)33-14-6-7-20(19-33)15-22-10-4-5-11-26(22)32-28-31-18-27(34-28)21-8-2-1-3-9-21/h1-3,8-9,12-13,16,18,20,22,26H,4-7,10-11,14-15,19H2,(H,31,32)/t20-,22+,26-/m1/s1
InChIKeyZZGNHYIGAPIBOQ-LIXHSBQKSA-N
XLogP6.63
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile (CID 162261117) is 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3ncc(-c4ccccc4)o3)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile?
The InChIKey is ZZGNHYIGAPIBOQ-LIXHSBQKSA-N. The full InChI is InChI=1S/C28H31FN4O/c29-25-16-24(13-12-23(25)17-30)33-14-6-7-20(19-33)15-22-10-4-5-11-26(22)32-28-31-18-27(34-28)21-8-2-1-3-9-21/h1-3,8-9,12-13,16,18,20,22,26H,4-7,10-11,14-15,19H2,(H,31,32)/t20-,22+,26-/m1/s1.
What are the key properties of 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile?
2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 458.58 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 162261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).