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

C29H18Cl2F3N3O2 — CID 67541566

IUPACbenzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCc2ccccc2)nc(C(F)(F)F)c2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C29H18Cl2F3N3O2/c30-23-11-10-17(12-24(23)31)20-13-21-25(19-9-5-4-8-18(19)20)22(14-35)27(36-26(21)29(32,33)34)37-28(38)39-15-16-6-2-1-3-7-16/h1-12,20H,13,15H2,(H,36,37,38)
InChIKeyZWNKSNKMLGYIPK-UHFFFAOYSA-N
MW568.38 g/mol
LogP8.38
Rot. Bonds4

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

benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 67541566) has the molecular formula C29H18Cl2F3N3O2 and a molecular weight of 568.38 g/mol. Its IUPAC name is benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID67541566
Molecular FormulaC29H18Cl2F3N3O2
Molecular Weight568.38 g/mol
Exact Mass567.07
IUPAC Namebenzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCc2ccccc2)nc(C(F)(F)F)c2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C29H18Cl2F3N3O2/c30-23-11-10-17(12-24(23)31)20-13-21-25(19-9-5-4-8-18(19)20)22(14-35)27(36-26(21)29(32,33)34)37-28(38)39-15-16-6-2-1-3-7-16/h1-12,20H,13,15H2,(H,36,37,38)
InChIKeyZWNKSNKMLGYIPK-UHFFFAOYSA-N
XLogP8.38
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate with MolForge

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Related Compounds

cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541700
(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 91015581
butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541419
2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541105
2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541295
(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 59489938
(4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 159622190
1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 46830928
benzyl N-[4-cyano-2-(trifluoromethyl)-1,3-oxazol-5-yl]carbamate
CID 137347580
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
CID 59489933
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl-[(6S)-6-(3,4-dichlorophenyl)-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamic acid
CID 67541685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 67541566) is benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is N#Cc1c(NC(=O)OCc2ccccc2)nc(C(F)(F)F)c2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is ZWNKSNKMLGYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2F3N3O2/c30-23-11-10-17(12-24(23)31)20-13-21-25(19-9-5-4-8-18(19)20)22(14-35)27(36-26(21)29(32,33)34)37-28(38)39-15-16-6-2-1-3-7-16/h1-12,20H,13,15H2,(H,36,37,38).
What are the key properties of benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 568.38 g/mol, XLogP of 8.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 67541566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).