[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H19F2N5O2 — CID 78321968

IUPAC[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2nc3cc(F)ccc3o2)CN1C(=O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C22H19F2N5O2/c1-13-2-3-14(21-27-18-11-16(24)5-7-20(18)31-21)12-28(13)22(30)17-10-15(23)4-6-19(17)29-25-8-9-26-29/h4-11,13-14H,2-3,12H2,1H3/t13-,14-/m1/s1
InChIKeyZVFJYBKPLWRACQ-ZIAGYGMSSA-N
MW423.42 g/mol
LogP4.09
Rot. Bonds3

About [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 78321968) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID78321968
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2nc3cc(F)ccc3o2)CN1C(=O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C22H19F2N5O2/c1-13-2-3-14(21-27-18-11-16(24)5-7-20(18)31-21)12-28(13)22(30)17-10-15(23)4-6-19(17)29-25-8-9-26-29/h4-11,13-14H,2-3,12H2,1H3/t13-,14-/m1/s1
InChIKeyZVFJYBKPLWRACQ-ZIAGYGMSSA-N
XLogP4.09
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 78321968) is [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](c2nc3cc(F)ccc3o2)CN1C(=O)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZVFJYBKPLWRACQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-13-2-3-14(21-27-18-11-16(24)5-7-20(18)31-21)12-28(13)22(30)17-10-15(23)4-6-19(17)29-25-8-9-26-29/h4-11,13-14H,2-3,12H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 423.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 78321968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).