N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide

C29H24F6N2O2 — CID 10053175

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCc1cc2c(-c3ccccc3)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIInChI=1S/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3
InChIKeyWOGLMDYDUDVFKM-UHFFFAOYSA-N
MW546.51 g/mol
LogP7.13
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide (PubChem CID 10053175) has the molecular formula C29H24F6N2O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
PubChem CID10053175
Molecular FormulaC29H24F6N2O2
Molecular Weight546.51 g/mol
Exact Mass546.17
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide
SMILESCc1cc2c(-c3ccccc3)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIInChI=1S/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3
InChIKeyWOGLMDYDUDVFKM-UHFFFAOYSA-N
XLogP7.13
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 57.13
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,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide (CID 10053175) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide is Cc1cc2c(-c3ccccc3)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
The InChIKey is WOGLMDYDUDVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 7.13, 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,2,6,7-tetramethyl-1-oxo-4-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 10053175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).