2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile

C22H24FN3O — CID 58393907

IUPAC2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@H](N)C1
InChIInChI=1S/C22H24FN3O/c23-19-8-3-9-21(18(19)13-24)27-22-17-7-2-1-5-15(17)10-11-20(22)26-12-4-6-16(25)14-26/h1-3,5,7-9,16,20,22H,4,6,10-12,14,25H2/t16-,20-,22-/m0/s1
InChIKeyUXAICZOAZPDRHC-BUKVSMQUSA-N
MW365.45 g/mol
LogP3.56
Rot. Bonds3

About 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile

2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile (PubChem CID 58393907) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile
PubChem CID58393907
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@H](N)C1
InChIInChI=1S/C22H24FN3O/c23-19-8-3-9-21(18(19)13-24)27-22-17-7-2-1-5-15(17)10-11-20(22)26-12-4-6-16(25)14-26/h1-3,5,7-9,16,20,22H,4,6,10-12,14,25H2/t16-,20-,22-/m0/s1
InChIKeyUXAICZOAZPDRHC-BUKVSMQUSA-N
XLogP3.56
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile (CID 58393907) is 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1O[C@H]1c2ccccc2CC[C@@H]1N1CCC[C@H](N)C1.
What is the InChIKey of 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile?
The InChIKey is UXAICZOAZPDRHC-BUKVSMQUSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-19-8-3-9-21(18(19)13-24)27-22-17-7-2-1-5-15(17)10-11-20(22)26-12-4-6-16(25)14-26/h1-3,5,7-9,16,20,22H,4,6,10-12,14,25H2/t16-,20-,22-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile?
2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile has a molecular weight of 365.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-fluorobenzonitrile is sourced from PubChem (CID 58393907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).