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

C27H20F6N2O2 — CID 10052312

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)c2ccccc2c(=O)n1C
InChIInChI=1S/C27H20F6N2O2/c1-34(15-16-12-18(26(28,29)30)14-19(13-16)27(31,32)33)25(37)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)24(36)35(23)2/h3-14H,15H2,1-2H3
InChIKeyLPQUXJUIJVQRQR-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.52
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide (PubChem CID 10052312) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
PubChem CID10052312
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)c2ccccc2c(=O)n1C
InChIInChI=1S/C27H20F6N2O2/c1-34(15-16-12-18(26(28,29)30)14-19(13-16)27(31,32)33)25(37)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)24(36)35(23)2/h3-14H,15H2,1-2H3
InChIKeyLPQUXJUIJVQRQR-UHFFFAOYSA-N
XLogP6.52
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.52
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]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide (CID 10052312) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-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)c2ccccc2c(=O)n1C.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The InChIKey is LPQUXJUIJVQRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-34(15-16-12-18(26(28,29)30)14-19(13-16)27(31,32)33)25(37)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)24(36)35(23)2/h3-14H,15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 6.52, 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]-N,2-dimethyl-1-oxo-4-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 10052312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).