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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide

C26H34F3N3O3S — CID 11989215

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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide
SMILESCN(C)CCCS(=O)(=O)N(C)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H34F3N3O3S/c1-31(2)14-7-15-36(33,34)32(3)17-20-11-12-21-24(18-8-5-4-6-9-18)30-23-13-10-19(26(27,28)29)16-22(23)25(21)35-20/h4-6,8-10,13,16,20-21,24-25,30H,7,11-12,14-15,17H2,1-3H3/t20-,21+,24+,25+/m1/s1
InChIKeyHILNUOLGGHNRLE-QKYMMTCKSA-N
MW525.64 g/mol
LogP4.92
Rot. Bonds8

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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide

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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide (PubChem CID 11989215) has the molecular formula C26H34F3N3O3S and a molecular weight of 525.64 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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide.

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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide
PubChem CID11989215
Molecular FormulaC26H34F3N3O3S
Molecular Weight525.64 g/mol
Exact Mass525.23
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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide
SMILESCN(C)CCCS(=O)(=O)N(C)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C26H34F3N3O3S/c1-31(2)14-7-15-36(33,34)32(3)17-20-11-12-21-24(18-8-5-4-6-9-18)30-23-13-10-19(26(27,28)29)16-22(23)25(21)35-20/h4-6,8-10,13,16,20-21,24-25,30H,7,11-12,14-15,17H2,1-3H3/t20-,21+,24+,25+/m1/s1
InChIKeyHILNUOLGGHNRLE-QKYMMTCKSA-N
XLogP4.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide 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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide?
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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide (CID 11989215) 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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide.
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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide?
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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide is CN(C)CCCS(=O)(=O)N(C)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide?
The InChIKey is HILNUOLGGHNRLE-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H34F3N3O3S/c1-31(2)14-7-15-36(33,34)32(3)17-20-11-12-21-24(18-8-5-4-6-9-18)30-23-13-10-19(26(27,28)29)16-22(23)25(21)35-20/h4-6,8-10,13,16,20-21,24-25,30H,7,11-12,14-15,17H2,1-3H3/t20-,21+,24+,25+/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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide?
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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide has a molecular weight of 525.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-(dimethylamino)-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 11989215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).