N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine

C29H27F3N2O3S — CID 68876930

IUPACN-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(CNC4CCCC4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C29H27F3N2O3S/c1-38(35,36)24-12-5-11-23(16-24)37-22-10-4-7-19(15-22)27-20(17-33-21-8-2-3-9-21)18-34-28-25(27)13-6-14-26(28)29(30,31)32/h4-7,10-16,18,21,33H,2-3,8-9,17H2,1H3
InChIKeyAJPBCXPFQOSMIN-UHFFFAOYSA-N
MW540.61 g/mol
LogP7.15
Rot. Bonds7

About N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine

N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine (PubChem CID 68876930) has the molecular formula C29H27F3N2O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine
PubChem CID68876930
Molecular FormulaC29H27F3N2O3S
Molecular Weight540.61 g/mol
Exact Mass540.17
IUPAC NameN-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(CNC4CCCC4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C29H27F3N2O3S/c1-38(35,36)24-12-5-11-23(16-24)37-22-10-4-7-19(15-22)27-20(17-33-21-8-2-3-9-21)18-34-28-25(27)13-6-14-26(28)29(30,31)32/h4-7,10-16,18,21,33H,2-3,8-9,17H2,1H3
InChIKeyAJPBCXPFQOSMIN-UHFFFAOYSA-N
XLogP7.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine with MolForge

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Related Compounds

N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]ethanamine
CID 68878110
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 25100149
8-bromo-3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 68877402
[3-[3-cyano-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-methylsulfonylbenzoate
CID 56597859
3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 25101384
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
CID 68877643
3-benzyl-4-[3-[3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 68942134
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
methane;4-[3-(3-piperidin-4-ylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 143659754
2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine
CID 68878996

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine?
The IUPAC name of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine (CID 68876930) is N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine?
The canonical SMILES for N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CNC4CCCC4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine?
The InChIKey is AJPBCXPFQOSMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3S/c1-38(35,36)24-12-5-11-23(16-24)37-22-10-4-7-19(15-22)27-20(17-33-21-8-2-3-9-21)18-34-28-25(27)13-6-14-26(28)29(30,31)32/h4-7,10-16,18,21,33H,2-3,8-9,17H2,1H3.
What are the key properties of N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine?
N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine has a molecular weight of 540.61 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methyl]cyclopentanamine is sourced from PubChem (CID 68876930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).