[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone

C23H23Cl2F2NO3 — CID 139307067

IUPAC[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1Cl)N1CCC2C[C@@](O)(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C23H23Cl2F2NO3/c24-17-6-4-16(5-7-17)23(30)10-8-15-13-28(11-9-14(15)12-23)21(29)18-2-1-3-19(20(18)25)31-22(26)27/h1-7,14-15,22,30H,8-13H2/t14?,15?,23-/m1/s1
InChIKeyRUMNUGRPUKSVJD-CKBDLISKSA-N
MW470.34 g/mol
LogP5.74
Rot. Bonds4

About [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone

[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone (PubChem CID 139307067) has the molecular formula C23H23Cl2F2NO3 and a molecular weight of 470.34 g/mol. Its IUPAC name is [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone
PubChem CID139307067
Molecular FormulaC23H23Cl2F2NO3
Molecular Weight470.34 g/mol
Exact Mass469.10
IUPAC Name[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1Cl)N1CCC2C[C@@](O)(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C23H23Cl2F2NO3/c24-17-6-4-16(5-7-17)23(30)10-8-15-13-28(11-9-14(15)12-23)21(29)18-2-1-3-19(20(18)25)31-22(26)27/h1-7,14-15,22,30H,8-13H2/t14?,15?,23-/m1/s1
InChIKeyRUMNUGRPUKSVJD-CKBDLISKSA-N
XLogP5.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(7R,9aS)-7-(3,4-difluorophenyl)-7-hydroxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457052
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
(2-chloro-3-methoxyphenyl)-[7-(4-chlorophenyl)-7-fluoro-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methanone
CID 138740331
[(7R,9aS)-7-(4-chlorophenyl)-7-methoxy-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 138740607
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone
CID 81486182
[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 141358964
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
(3-aminopiperidin-1-yl)-[5-chloro-2-(difluoromethoxy)phenyl]methanone
CID 119378235
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
(2-aminophenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 851820
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone?
The IUPAC name of [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone (CID 139307067) is [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone.
What is the SMILES notation for [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone?
The canonical SMILES for [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone is O=C(c1cccc(OC(F)F)c1Cl)N1CCC2C[C@@](O)(c3ccc(Cl)cc3)CCC2C1.
What is the InChIKey of [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone?
The InChIKey is RUMNUGRPUKSVJD-CKBDLISKSA-N. The full InChI is InChI=1S/C23H23Cl2F2NO3/c24-17-6-4-16(5-7-17)23(30)10-8-15-13-28(11-9-14(15)12-23)21(29)18-2-1-3-19(20(18)25)31-22(26)27/h1-7,14-15,22,30H,8-13H2/t14?,15?,23-/m1/s1.
What are the key properties of [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone?
[2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone has a molecular weight of 470.34 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(difluoromethoxy)phenyl]-[(6R)-6-(4-chlorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]methanone is sourced from PubChem (CID 139307067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).