5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine

C18H18ClFN2O2 — CID 166020698

IUPAC5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine
SMILESC[C@@]1(c2ccc(Cl)cn2)Oc2cccc(C3(F)CCNCC3)c2O1
InChIInChI=1S/C18H18ClFN2O2/c1-17(15-6-5-12(19)11-22-15)23-14-4-2-3-13(16(14)24-17)18(20)7-9-21-10-8-18/h2-6,11,21H,7-10H2,1H3/t17-/m1/s1
InChIKeyQLMXGAHFKWSAOS-QGZVFWFLSA-N
MW348.81 g/mol
LogP3.93
Rot. Bonds2

About 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine

5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine (PubChem CID 166020698) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine
PubChem CID166020698
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine
SMILESC[C@@]1(c2ccc(Cl)cn2)Oc2cccc(C3(F)CCNCC3)c2O1
InChIInChI=1S/C18H18ClFN2O2/c1-17(15-6-5-12(19)11-22-15)23-14-4-2-3-13(16(14)24-17)18(20)7-9-21-10-8-18/h2-6,11,21H,7-10H2,1H3/t17-/m1/s1
InChIKeyQLMXGAHFKWSAOS-QGZVFWFLSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine?
The IUPAC name of 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine (CID 166020698) is 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine?
The canonical SMILES for 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine is C[C@@]1(c2ccc(Cl)cn2)Oc2cccc(C3(F)CCNCC3)c2O1.
What is the InChIKey of 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine?
The InChIKey is QLMXGAHFKWSAOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-17(15-6-5-12(19)11-22-15)23-14-4-2-3-13(16(14)24-17)18(20)7-9-21-10-8-18/h2-6,11,21H,7-10H2,1H3/t17-/m1/s1.
What are the key properties of 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine?
5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine has a molecular weight of 348.81 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2R)-4-(4-fluoropiperidin-4-yl)-2-methyl-1,3-benzodioxol-2-yl]pyridine is sourced from PubChem (CID 166020698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).