1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine

C24H25F3N2O3S — CID 26363745

IUPAC1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine
SMILESCSc1ccc2cc(CNC[C@@H]3COCCO3)c(OCc3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C24H25F3N2O3S/c1-33-21-6-5-17-10-18(12-28-13-20-15-30-7-8-31-20)23(29-22(17)11-21)32-14-16-3-2-4-19(9-16)24(25,26)27/h2-6,9-11,20,28H,7-8,12-15H2,1H3/t20-/m1/s1
InChIKeyJAPAXWDRWIOKFQ-HXUWFJFHSA-N
MW478.54 g/mol
LogP5.06
Rot. Bonds8

About 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine

1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine (PubChem CID 26363745) has the molecular formula C24H25F3N2O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine
PubChem CID26363745
Molecular FormulaC24H25F3N2O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine
SMILESCSc1ccc2cc(CNC[C@@H]3COCCO3)c(OCc3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C24H25F3N2O3S/c1-33-21-6-5-17-10-18(12-28-13-20-15-30-7-8-31-20)23(29-22(17)11-21)32-14-16-3-2-4-19(9-16)24(25,26)27/h2-6,9-11,20,28H,7-8,12-15H2,1H3/t20-/m1/s1
InChIKeyJAPAXWDRWIOKFQ-HXUWFJFHSA-N
XLogP5.06
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine (CID 26363745) is 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine is CSc1ccc2cc(CNC[C@@H]3COCCO3)c(OCc3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine?
The InChIKey is JAPAXWDRWIOKFQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25F3N2O3S/c1-33-21-6-5-17-10-18(12-28-13-20-15-30-7-8-31-20)23(29-22(17)11-21)32-14-16-3-2-4-19(9-16)24(25,26)27/h2-6,9-11,20,28H,7-8,12-15H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine?
1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine has a molecular weight of 478.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine is sourced from PubChem (CID 26363745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).