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

C20H29F3N2O4S — CID 165387776

IUPACN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H29F3N2O4S/c1-3-30(27,28)24-17-11-8-15-7-4-13(2)19(26)25(15)18(17)12-29-16-9-5-14(6-10-16)20(21,22)23/h4,7,14,16-18,24H,3,5-6,8-12H2,1-2H3
InChIKeyONYIIVXWLKDILM-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.09
Rot. Bonds6

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

N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (PubChem CID 165387776) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
PubChem CID165387776
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCc2ccc(C)c(=O)n2C1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H29F3N2O4S/c1-3-30(27,28)24-17-11-8-15-7-4-13(2)19(26)25(15)18(17)12-29-16-9-5-14(6-10-16)20(21,22)23/h4,7,14,16-18,24H,3,5-6,8-12H2,1-2H3
InChIKeyONYIIVXWLKDILM-UHFFFAOYSA-N
XLogP3.09
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]ethanesulfonamide?
The IUPAC name of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (CID 165387776) is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is CCS(=O)(=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]ethanesulfonamide?
The InChIKey is ONYIIVXWLKDILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O4S/c1-3-30(27,28)24-17-11-8-15-7-4-13(2)19(26)25(15)18(17)12-29-16-9-5-14(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]ethanesulfonamide?
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]ethanesulfonamide is sourced from PubChem (CID 165387776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).