N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C21H20F6N2O3S — CID 11989100

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F6N2O3S/c22-20(23,24)13-6-9-17-16(10-13)19-15(18(29-17)12-4-2-1-3-5-12)8-7-14(32-19)11-28-33(30,31)21(25,26)27/h1-6,9-10,14-15,18-19,28-29H,7-8,11H2/t14-,15+,18+,19+/m1/s1
InChIKeyNQFDVJUIRRMNOR-PDWMJMLSSA-N
MW494.46 g/mol
LogP5.15
Rot. Bonds4

About N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 11989100) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID11989100
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F6N2O3S/c22-20(23,24)13-6-9-17-16(10-13)19-15(18(29-17)12-4-2-1-3-5-12)8-7-14(32-19)11-28-33(30,31)21(25,26)27/h1-6,9-10,14-15,18-19,28-29H,7-8,11H2/t14-,15+,18+,19+/m1/s1
InChIKeyNQFDVJUIRRMNOR-PDWMJMLSSA-N
XLogP5.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 11989100) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NQFDVJUIRRMNOR-PDWMJMLSSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c22-20(23,24)13-6-9-17-16(10-13)19-15(18(29-17)12-4-2-1-3-5-12)8-7-14(32-19)11-28-33(30,31)21(25,26)27/h1-6,9-10,14-15,18-19,28-29H,7-8,11H2/t14-,15+,18+,19+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 494.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 11989100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).