7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one

C17H12Cl2F3NO2 — CID 70953797

IUPAC7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1Cc2cc(OC(F)(F)F)cc(Cl)c2C1=O
InChIInChI=1S/C17H12Cl2F3NO2/c1-9(10-2-4-12(18)5-3-10)23-8-11-6-13(25-17(20,21)22)7-14(19)15(11)16(23)24/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyPCNWDDHNDOOSAP-VIFPVBQESA-N
MW390.19 g/mol
LogP5.61
Rot. Bonds3

About 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one

7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one (PubChem CID 70953797) has the molecular formula C17H12Cl2F3NO2 and a molecular weight of 390.19 g/mol. Its IUPAC name is 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one
PubChem CID70953797
Molecular FormulaC17H12Cl2F3NO2
Molecular Weight390.19 g/mol
Exact Mass389.02
IUPAC Name7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1Cc2cc(OC(F)(F)F)cc(Cl)c2C1=O
InChIInChI=1S/C17H12Cl2F3NO2/c1-9(10-2-4-12(18)5-3-10)23-8-11-6-13(25-17(20,21)22)7-14(19)15(11)16(23)24/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyPCNWDDHNDOOSAP-VIFPVBQESA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.19
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one (CID 70953797) is 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one is C[C@@H](c1ccc(Cl)cc1)N1Cc2cc(OC(F)(F)F)cc(Cl)c2C1=O.
What is the InChIKey of 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one?
The InChIKey is PCNWDDHNDOOSAP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2/c1-9(10-2-4-12(18)5-3-10)23-8-11-6-13(25-17(20,21)22)7-14(19)15(11)16(23)24/h2-7,9H,8H2,1H3/t9-/m0/s1.
What are the key properties of 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one?
7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one has a molecular weight of 390.19 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 70953797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).