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

C20H29F3N2O3S — CID 167208453

IUPACN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide
SMILESCCS(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H29F3N2O3S/c1-3-29(27)24-17-11-8-15-7-4-13(2)19(26)25(15)18(17)12-28-16-9-5-14(6-10-16)20(21,22)23/h4,7,14,16-18,24H,3,5-6,8-12H2,1-2H3
InChIKeyFCNJEFVYPRIENZ-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.42
Rot. Bonds6

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

N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide (PubChem CID 167208453) has the molecular formula C20H29F3N2O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide.

Molecular Properties

Compound NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide
PubChem CID167208453
Molecular FormulaC20H29F3N2O3S
Molecular Weight434.52 g/mol
Exact Mass434.19
IUPAC NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide
SMILESCCS(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H29F3N2O3S/c1-3-29(27)24-17-11-8-15-7-4-13(2)19(26)25(15)18(17)12-28-16-9-5-14(6-10-16)20(21,22)23/h4,7,14,16-18,24H,3,5-6,8-12H2,1-2H3
InChIKeyFCNJEFVYPRIENZ-UHFFFAOYSA-N
XLogP3.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.42
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]ethanesulfinamide?
The IUPAC name of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide (CID 167208453) is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide.
What is the SMILES notation for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide?
The canonical SMILES for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide is CCS(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide?
The InChIKey is FCNJEFVYPRIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3S/c1-3-29(27)24-17-11-8-15-7-4-13(2)19(26)25(15)18(17)12-28-16-9-5-14(6-10-16)20(21,22)23/h4,7,14,16-18,24H,3,5-6,8-12H2,1-2H3.
What are the key properties of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide?
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfinamide has a molecular weight of 434.52 g/mol, XLogP of 3.42, 6 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]ethanesulfinamide is sourced from PubChem (CID 167208453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).