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

C19H27F3N2O4S — CID 165387842

IUPACN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)C(COC1CCC(C(F)(F)F)CC1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C19H27F3N2O4S/c1-12-3-6-14-7-10-16(23-29(2,26)27)17(24(14)18(12)25)11-28-15-8-4-13(5-9-15)19(20,21)22/h3,6,13,15-17,23H,4-5,7-11H2,1-2H3
InChIKeyVNGBOGMRQPKNQD-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.70
Rot. Bonds5

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

N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 165387842) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID165387842
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC NameN-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)C(COC1CCC(C(F)(F)F)CC1)C(NS(C)(=O)=O)CC2
InChIInChI=1S/C19H27F3N2O4S/c1-12-3-6-14-7-10-16(23-29(2,26)27)17(24(14)18(12)25)11-28-15-8-4-13(5-9-15)19(20,21)22/h3,6,13,15-17,23H,4-5,7-11H2,1-2H3
InChIKeyVNGBOGMRQPKNQD-UHFFFAOYSA-N
XLogP2.70
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.70
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]methanesulfonamide?
The IUPAC name of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 165387842) is N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is Cc1ccc2n(c1=O)C(COC1CCC(C(F)(F)F)CC1)C(NS(C)(=O)=O)CC2.
What is the InChIKey of N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is VNGBOGMRQPKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O4S/c1-12-3-6-14-7-10-16(23-29(2,26)27)17(24(14)18(12)25)11-28-15-8-4-13(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]methanesulfonamide?
N-[7-methyl-6-oxo-4-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 436.50 g/mol, XLogP of 2.70, 5 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]methanesulfonamide is sourced from PubChem (CID 165387842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).