N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide

C27H20F6N2O2 — CID 10369341

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCc1ccccc1-c1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)c(=O)c2ccccc12
InChIInChI=1S/C27H20F6N2O2/c1-15-7-3-4-8-19(15)22-20-9-5-6-10-21(20)25(37)35(2)23(22)24(36)34-14-16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h3-13H,14H2,1-2H3,(H,34,36)
InChIKeyBDFUSNFQDJPSLX-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.48
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (PubChem CID 10369341) 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]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
PubChem CID10369341
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide
SMILESCc1ccccc1-c1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)c(=O)c2ccccc12
InChIInChI=1S/C27H20F6N2O2/c1-15-7-3-4-8-19(15)22-20-9-5-6-10-21(20)25(37)35(2)23(22)24(36)34-14-16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h3-13H,14H2,1-2H3,(H,34,36)
InChIKeyBDFUSNFQDJPSLX-UHFFFAOYSA-N
XLogP6.48
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide (CID 10369341) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is Cc1ccccc1-c1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)c(=O)c2ccccc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
The InChIKey is BDFUSNFQDJPSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-15-7-3-4-8-19(15)22-20-9-5-6-10-21(20)25(37)35(2)23(22)24(36)34-14-16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h3-13H,14H2,1-2H3,(H,34,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(2-methylphenyl)-1-oxoisoquinoline-3-carboxamide is sourced from PubChem (CID 10369341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).