N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide

C27H19ClF6N2O2 — CID 15214194

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3
InChIKeyWSOAGJHOEMAOEO-UHFFFAOYSA-N
MW552.90 g/mol
LogP7.17
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide (PubChem CID 15214194) has the molecular formula C27H19ClF6N2O2 and a molecular weight of 552.90 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
PubChem CID15214194
Molecular FormulaC27H19ClF6N2O2
Molecular Weight552.90 g/mol
Exact Mass552.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3
InChIKeyWSOAGJHOEMAOEO-UHFFFAOYSA-N
XLogP7.17
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide (CID 15214194) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The InChIKey is WSOAGJHOEMAOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide has a molecular weight of 552.90 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 15214194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).