1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine

C24H21F3N2OS — CID 142450961

IUPAC1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
SMILESCc1ccc(CN(Cc2ccc(C(F)(F)F)o2)Sc2c(C)ccc3cccnc23)cc1
InChIInChI=1S/C24H21F3N2OS/c1-16-5-8-18(9-6-16)14-29(15-20-11-12-21(30-20)24(25,26)27)31-23-17(2)7-10-19-4-3-13-28-22(19)23/h3-13H,14-15H2,1-2H3
InChIKeyPQUXYKJRZUEJAJ-UHFFFAOYSA-N
MW442.51 g/mol
LogP7.17
Rot. Bonds6

About 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine

1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine (PubChem CID 142450961) has the molecular formula C24H21F3N2OS and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
PubChem CID142450961
Molecular FormulaC24H21F3N2OS
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC Name1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
SMILESCc1ccc(CN(Cc2ccc(C(F)(F)F)o2)Sc2c(C)ccc3cccnc23)cc1
InChIInChI=1S/C24H21F3N2OS/c1-16-5-8-18(9-6-16)14-29(15-20-11-12-21(30-20)24(25,26)27)31-23-17(2)7-10-19-4-3-13-28-22(19)23/h3-13H,14-15H2,1-2H3
InChIKeyPQUXYKJRZUEJAJ-UHFFFAOYSA-N
XLogP7.17
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid
CID 142450877
7-methyl-8-[(7-methylquinolin-8-yl)disulfanyl]quinoline
CID 90112553
1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 142451015
2-[2-(hydroxymethyl)-5-[3-methoxy-4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 142450980
2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
CID 155005466
N-[[4-[3-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
CID 154647159
1-(4-bromo-3-methoxyphenyl)-N-[(2-methylnaphthalen-1-yl)methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine
CID 146553866
7-methyl-8-nitrosoquinoline
CID 88866337
2-[5-[[cyclopropyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]propan-2-ol
CID 42839343
8-N-methyl-8-N-[(4-methylphenyl)methyl]quinoline-5,8-diamine
CID 43450085
7,8-dimethylquinoline;ethane
CID 91494918
2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 137433327

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
The IUPAC name of 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine (CID 142450961) is 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine is Cc1ccc(CN(Cc2ccc(C(F)(F)F)o2)Sc2c(C)ccc3cccnc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
The InChIKey is PQUXYKJRZUEJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2OS/c1-16-5-8-18(9-6-16)14-29(15-20-11-12-21(30-20)24(25,26)27)31-23-17(2)7-10-19-4-3-13-28-22(19)23/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine?
1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine has a molecular weight of 442.51 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(7-methylquinolin-8-yl)sulfanyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]methanamine is sourced from PubChem (CID 142450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).