N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide

C19H27F3N2O3S — CID 167208316

IUPACN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
SMILESCc1ccc2n(c1=O)C(COC1CCC(C(F)(F)F)CC1)C(NS(C)=O)CC2
InChIInChI=1S/C19H27F3N2O3S/c1-12-3-6-14-7-10-16(23-28(2)26)17(24(14)18(12)25)11-27-15-8-4-13(5-9-15)19(20,21)22/h3,6,13,15-17,23H,4-5,7-11H2,1-2H3
InChIKeyRKJMNYHGAGSHJI-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.03
Rot. Bonds5

About N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide

N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide (PubChem CID 167208316) has the molecular formula C19H27F3N2O3S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
PubChem CID167208316
Molecular FormulaC19H27F3N2O3S
Molecular Weight420.50 g/mol
Exact Mass420.17
IUPAC NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
SMILESCc1ccc2n(c1=O)C(COC1CCC(C(F)(F)F)CC1)C(NS(C)=O)CC2
InChIInChI=1S/C19H27F3N2O3S/c1-12-3-6-14-7-10-16(23-28(2)26)17(24(14)18(12)25)11-27-15-8-4-13(5-9-15)19(20,21)22/h3,6,13,15-17,23H,4-5,7-11H2,1-2H3
InChIKeyRKJMNYHGAGSHJI-UHFFFAOYSA-N
XLogP3.03
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
The IUPAC name of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide (CID 167208316) is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide.
What is the SMILES notation for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
The canonical SMILES for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide is Cc1ccc2n(c1=O)C(COC1CCC(C(F)(F)F)CC1)C(NS(C)=O)CC2.
What is the InChIKey of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
The InChIKey is RKJMNYHGAGSHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3S/c1-12-3-6-14-7-10-16(23-28(2)26)17(24(14)18(12)25)11-27-15-8-4-13(5-9-15)19(20,21)22/h3,6,13,15-17,23H,4-5,7-11H2,1-2H3.
What are the key properties of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide has a molecular weight of 420.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide is sourced from PubChem (CID 167208316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).