4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile

C21H19Cl2FN2O — CID 58393837

IUPAC4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)c(F)c1
InChIInChI=1S/C21H19Cl2FN2O/c22-14-9-16-15(17(23)10-14)11-19(26-6-2-1-3-7-26)21(16)27-20-5-4-13(12-25)8-18(20)24/h4-5,8-10,19,21H,1-3,6-7,11H2/t19-,21-/m0/s1
InChIKeyCMERGDGYTWVSNO-FPOVZHCZSA-N
MW405.30 g/mol
LogP5.53
Rot. Bonds3

About 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile

4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile (PubChem CID 58393837) has the molecular formula C21H19Cl2FN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile
PubChem CID58393837
Molecular FormulaC21H19Cl2FN2O
Molecular Weight405.30 g/mol
Exact Mass404.09
IUPAC Name4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)c(F)c1
InChIInChI=1S/C21H19Cl2FN2O/c22-14-9-16-15(17(23)10-14)11-19(26-6-2-1-3-7-26)21(16)27-20-5-4-13(12-25)8-18(20)24/h4-5,8-10,19,21H,1-3,6-7,11H2/t19-,21-/m0/s1
InChIKeyCMERGDGYTWVSNO-FPOVZHCZSA-N
XLogP5.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine
CID 58393614
1-(4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl)pyrrolidine
CID 90369189
4-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]morpholine
CID 76775285
1-[(1S,2S)-1-(4-benzylsulfanyl-2-fluorophenoxy)-4-bromo-6-chloro-2,3-dihydro-1H-inden-2-yl]piperidine
CID 158362713
8-[[(1S,2R)-4,6-dichloro-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-5-fluoroquinoline
CID 67310022
1-[4-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]-3H-pyrrol-2-one
CID 58394203
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(2,4-dimethylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393746
(3R)-1-[(1R,2S)-4,6-dichloro-1-[2-fluoro-4-(2-methylsulfonylimidazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67309827
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-difluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310213
1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 58393477
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67311481
2-[[(3R)-1-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidin-3-yl]amino]acetonitrile
CID 87350882

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile (CID 58393837) is 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile is N#Cc1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)c(F)c1.
What is the InChIKey of 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile?
The InChIKey is CMERGDGYTWVSNO-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O/c22-14-9-16-15(17(23)10-14)11-19(26-6-2-1-3-7-26)21(16)27-20-5-4-13(12-25)8-18(20)24/h4-5,8-10,19,21H,1-3,6-7,11H2/t19-,21-/m0/s1.
What are the key properties of 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile?
4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile has a molecular weight of 405.30 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-4,6-dichloro-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorobenzonitrile is sourced from PubChem (CID 58393837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).