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

C22H23F2N3O — CID 58393786

IUPAC4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@@H](N)C2)c(F)c1F
InChIInChI=1S/C22H23F2N3O/c23-20-15(12-25)8-10-19(21(20)24)28-22-17-6-2-1-4-14(17)7-9-18(22)27-11-3-5-16(26)13-27/h1-2,4,6,8,10,16,18,22H,3,5,7,9,11,13,26H2/t16-,18+,22+/m1/s1
InChIKeyHURYRAUNTKGVIX-NRJQMVOHSA-N
MW383.44 g/mol
LogP3.69
Rot. Bonds3

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

4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile (PubChem CID 58393786) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile
PubChem CID58393786
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@@H](N)C2)c(F)c1F
InChIInChI=1S/C22H23F2N3O/c23-20-15(12-25)8-10-19(21(20)24)28-22-17-6-2-1-4-14(17)7-9-18(22)27-11-3-5-16(26)13-27/h1-2,4,6,8,10,16,18,22H,3,5,7,9,11,13,26H2/t16-,18+,22+/m1/s1
InChIKeyHURYRAUNTKGVIX-NRJQMVOHSA-N
XLogP3.69
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.69
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-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile (CID 58393786) is 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile is N#Cc1ccc(O[C@H]2c3ccccc3CC[C@@H]2N2CCC[C@@H](N)C2)c(F)c1F.
What is the InChIKey of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile?
The InChIKey is HURYRAUNTKGVIX-NRJQMVOHSA-N. The full InChI is InChI=1S/C22H23F2N3O/c23-20-15(12-25)8-10-19(21(20)24)28-22-17-6-2-1-4-14(17)7-9-18(22)27-11-3-5-16(26)13-27/h1-2,4,6,8,10,16,18,22H,3,5,7,9,11,13,26H2/t16-,18+,22+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile?
4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile has a molecular weight of 383.44 g/mol, XLogP of 3.69, 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-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2,3-difluorobenzonitrile is sourced from PubChem (CID 58393786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).