2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C30H20Cl2F3N3O2 — CID 67542037

IUPAC2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCCc2cccc(C(F)(F)F)c2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C30H20Cl2F3N3O2/c31-25-9-8-18(14-26(25)32)23-13-19-16-37-28(24(15-36)27(19)22-7-2-1-6-21(22)23)38-29(39)40-11-10-17-4-3-5-20(12-17)30(33,34)35/h1-9,12,14,16,23H,10-11,13H2,(H,37,38,39)
InChIKeyMILFQBJWHUFWRZ-UHFFFAOYSA-N
MW582.41 g/mol
LogP8.43
Rot. Bonds5

About 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 67542037) has the molecular formula C30H20Cl2F3N3O2 and a molecular weight of 582.41 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID67542037
Molecular FormulaC30H20Cl2F3N3O2
Molecular Weight582.41 g/mol
Exact Mass581.09
IUPAC Name2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCCc2cccc(C(F)(F)F)c2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C30H20Cl2F3N3O2/c31-25-9-8-18(14-26(25)32)23-13-19-16-37-28(24(15-36)27(19)22-7-2-1-6-21(22)23)38-29(39)40-11-10-17-4-3-5-20(12-17)30(33,34)35/h1-9,12,14,16,23H,10-11,13H2,(H,37,38,39)
InChIKeyMILFQBJWHUFWRZ-UHFFFAOYSA-N
XLogP8.43
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.41
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 67542037) is 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is N#Cc1c(NC(=O)OCCc2cccc(C(F)(F)F)c2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is MILFQBJWHUFWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2F3N3O2/c31-25-9-8-18(14-26(25)32)23-13-19-16-37-28(24(15-36)27(19)22-7-2-1-6-21(22)23)38-29(39)40-11-10-17-4-3-5-20(12-17)30(33,34)35/h1-9,12,14,16,23H,10-11,13H2,(H,37,38,39).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 582.41 g/mol, XLogP of 8.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 67542037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).