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

C22H24FN3O — CID 58393902

IUPAC4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@H](N)C2)cc1F
InChIInChI=1S/C22H24FN3O/c23-20-12-18(9-7-16(20)13-24)27-22-19-6-2-1-4-15(19)8-10-21(22)26-11-3-5-17(25)14-26/h1-2,4,6-7,9,12,17,21-22H,3,5,8,10-11,14,25H2/t17-,21-,22-/m0/s1
InChIKeyOUBLVXHQHBKNLO-HSQYWUDLSA-N
MW365.45 g/mol
LogP3.56
Rot. Bonds3

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

4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile (PubChem CID 58393902) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile
PubChem CID58393902
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@H](N)C2)cc1F
InChIInChI=1S/C22H24FN3O/c23-20-12-18(9-7-16(20)13-24)27-22-19-6-2-1-4-15(19)8-10-21(22)26-11-3-5-17(25)14-26/h1-2,4,6-7,9,12,17,21-22H,3,5,8,10-11,14,25H2/t17-,21-,22-/m0/s1
InChIKeyOUBLVXHQHBKNLO-HSQYWUDLSA-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 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile (CID 58393902) is 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@H](N)C2)cc1F.
What is the InChIKey of 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile?
The InChIKey is OUBLVXHQHBKNLO-HSQYWUDLSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-20-12-18(9-7-16(20)13-24)27-22-19-6-2-1-4-15(19)8-10-21(22)26-11-3-5-17(25)14-26/h1-2,4,6-7,9,12,17,21-22H,3,5,8,10-11,14,25H2/t17-,21-,22-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile?
4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-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 4-[[(1S,2S)-2-[(3S)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-fluorobenzonitrile is sourced from PubChem (CID 58393902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).