[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone

C24H22FN5O2 — CID 118726313

IUPAC[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C24H22FN5O2/c1-15-9-10-16(32-22-11-12-26-23-19(22)7-4-8-20(23)25)14-30(15)24(31)18-6-3-2-5-17(18)21-13-27-29-28-21/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,27,28,29)/t15-,16-/m1/s1
InChIKeyMIPIILDBOPGOHJ-HZPDHXFCSA-N
MW431.47 g/mol
LogP4.23
Rot. Bonds4

About [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone

[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone (PubChem CID 118726313) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone
PubChem CID118726313
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C24H22FN5O2/c1-15-9-10-16(32-22-11-12-26-23-19(22)7-4-8-20(23)25)14-30(15)24(31)18-6-3-2-5-17(18)21-13-27-29-28-21/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,27,28,29)/t15-,16-/m1/s1
InChIKeyMIPIILDBOPGOHJ-HZPDHXFCSA-N
XLogP4.23
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone (CID 118726313) is [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cn[nH]n1.
What is the InChIKey of [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone?
The InChIKey is MIPIILDBOPGOHJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15-9-10-16(32-22-11-12-26-23-19(22)7-4-8-20(23)25)14-30(15)24(31)18-6-3-2-5-17(18)21-13-27-29-28-21/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,27,28,29)/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone?
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone has a molecular weight of 431.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(2H-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 118726313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).