N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline

C29H31F3N2O — CID 58026845

IUPACN-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
SMILESCOc1ccc(C(F)(F)F)cc1-c1ccc2c(c1CNc1cc(C)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H31F3N2O/c1-17-7-8-18(2)25(13-17)33-16-23-21(10-11-24-27(23)19(3)15-28(4,5)34-24)22-14-20(29(30,31)32)9-12-26(22)35-6/h7-15,33-34H,16H2,1-6H3
InChIKeyLTWYTDWXJRTWSC-UHFFFAOYSA-N
MW480.57 g/mol
LogP8.22
Rot. Bonds5

About N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline

N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline (PubChem CID 58026845) has the molecular formula C29H31F3N2O and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
PubChem CID58026845
Molecular FormulaC29H31F3N2O
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC NameN-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
SMILESCOc1ccc(C(F)(F)F)cc1-c1ccc2c(c1CNc1cc(C)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C29H31F3N2O/c1-17-7-8-18(2)25(13-17)33-16-23-21(10-11-24-27(23)19(3)15-28(4,5)34-24)22-14-20(29(30,31)32)9-12-26(22)35-6/h7-15,33-34H,16H2,1-6H3
InChIKeyLTWYTDWXJRTWSC-UHFFFAOYSA-N
XLogP8.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
The IUPAC name of N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline (CID 58026845) is N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline is COc1ccc(C(F)(F)F)cc1-c1ccc2c(c1CNc1cc(C)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
The InChIKey is LTWYTDWXJRTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O/c1-17-7-8-18(2)25(13-17)33-16-23-21(10-11-24-27(23)19(3)15-28(4,5)34-24)22-14-20(29(30,31)32)9-12-26(22)35-6/h7-15,33-34H,16H2,1-6H3.
What are the key properties of N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline?
N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline has a molecular weight of 480.57 g/mol, XLogP of 8.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline is sourced from PubChem (CID 58026845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).