N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide

C29H28F3N3O3S — CID 45251199

IUPACN-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc(C(F)(F)F)cc3)c(N3CCC(O)CC3)nc2c1
InChIInChI=1S/C29H28F3N3O3S/c1-39-25-9-6-20-15-21(27(33-26(20)16-25)34-12-10-23(36)11-13-34)17-35(18-24-3-2-14-38-24)28(37)19-4-7-22(8-5-19)29(30,31)32/h2-9,14-16,23,36H,10-13,17-18H2,1H3
InChIKeyIMJVJRJPLYXDQE-UHFFFAOYSA-N
MW555.62 g/mol
LogP6.37
Rot. Bonds7

About N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide

N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 45251199) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID45251199
Molecular FormulaC29H28F3N3O3S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC NameN-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc(C(F)(F)F)cc3)c(N3CCC(O)CC3)nc2c1
InChIInChI=1S/C29H28F3N3O3S/c1-39-25-9-6-20-15-21(27(33-26(20)16-25)34-12-10-23(36)11-13-34)17-35(18-24-3-2-14-38-24)28(37)19-4-7-22(8-5-19)29(30,31)32/h2-9,14-16,23,36H,10-13,17-18H2,1H3
InChIKeyIMJVJRJPLYXDQE-UHFFFAOYSA-N
XLogP6.37
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[[2-(dimethylamino)-7-methylsulfanylquinolin-3-yl]methyl]-N-(furan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 26341794
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
CID 28953692
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
CID 45209701
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide
CID 45245588
N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide
CID 45222603
N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 42760198
N-[(7-chloro-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 29085464
N-(furan-2-ylmethyl)-4-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 78843578
N-benzyl-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 4518197
N-(furan-2-ylmethyl)-N-[[2-(3-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]propanamide
CID 25327123
N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 83277254
4-tert-butyl-N-cyclopropyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 1057184

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide (CID 45251199) is N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide is CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc(C(F)(F)F)cc3)c(N3CCC(O)CC3)nc2c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IMJVJRJPLYXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-39-25-9-6-20-15-21(27(33-26(20)16-25)34-12-10-23(36)11-13-34)17-35(18-24-3-2-14-38-24)28(37)19-4-7-22(8-5-19)29(30,31)32/h2-9,14-16,23,36H,10-13,17-18H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide?
N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 555.62 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 45251199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).