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

C30H20Cl2F3N3O2 — CID 59489900

IUPAC2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILES[C-]#[N+]c1c(NC(=O)OCCc2ccc(C(F)(F)F)cc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C30H20Cl2F3N3O2/c1-36-27-26-19(14-23(21-4-2-3-5-22(21)26)18-8-11-24(31)25(32)15-18)16-37-28(27)38-29(39)40-13-12-17-6-9-20(10-7-17)30(33,34)35/h2-11,15-16,23H,12-14H2,(H,37,38,39)
InChIKeyLUJKPCAHPSQJEK-UHFFFAOYSA-N
MW582.41 g/mol
LogP9.10
Rot. Bonds5

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

2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 59489900) has the molecular formula C30H20Cl2F3N3O2 and a molecular weight of 582.41 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID59489900
Molecular FormulaC30H20Cl2F3N3O2
Molecular Weight582.41 g/mol
Exact Mass581.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILES[C-]#[N+]c1c(NC(=O)OCCc2ccc(C(F)(F)F)cc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C30H20Cl2F3N3O2/c1-36-27-26-19(14-23(21-4-2-3-5-22(21)26)18-8-11-24(31)25(32)15-18)16-37-28(27)38-29(39)40-13-12-17-6-9-20(10-7-17)30(33,34)35/h2-11,15-16,23H,12-14H2,(H,37,38,39)
InChIKeyLUJKPCAHPSQJEK-UHFFFAOYSA-N
XLogP9.10
TPSA55.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.41
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 59489900) is 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is [C-]#[N+]c1c(NC(=O)OCCc2ccc(C(F)(F)F)cc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is LUJKPCAHPSQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2F3N3O2/c1-36-27-26-19(14-23(21-4-2-3-5-22(21)26)18-8-11-24(31)25(32)15-18)16-37-28(27)38-29(39)40-13-12-17-6-9-20(10-7-17)30(33,34)35/h2-11,15-16,23H,12-14H2,(H,37,38,39).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 582.41 g/mol, XLogP of 9.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 59489900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).