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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide

C27H34F3N3O4S — CID 59778040

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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCCN1CC[C@@H](O)C1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H34F3N3O4S/c28-27(29,30)19-7-10-24-23(15-19)26-22(25(32-24)18-5-2-1-3-6-18)9-8-21(37-26)16-31-38(35,36)14-4-12-33-13-11-20(34)17-33/h1-3,5-7,10,15,20-22,25-26,31-32,34H,4,8-9,11-14,16-17H2/t20-,21-,22+,25+,26+/m1/s1
InChIKeyPWPMZNQVZREWNM-CYAFDCGGSA-N
MW553.65 g/mol
LogP4.08
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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide (PubChem CID 59778040) has the molecular formula C27H34F3N3O4S and a molecular weight of 553.65 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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide
PubChem CID59778040
Molecular FormulaC27H34F3N3O4S
Molecular Weight553.65 g/mol
Exact Mass553.22
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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCCN1CC[C@@H](O)C1)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H34F3N3O4S/c28-27(29,30)19-7-10-24-23(15-19)26-22(25(32-24)18-5-2-1-3-6-18)9-8-21(37-26)16-31-38(35,36)14-4-12-33-13-11-20(34)17-33/h1-3,5-7,10,15,20-22,25-26,31-32,34H,4,8-9,11-14,16-17H2/t20-,21-,22+,25+,26+/m1/s1
InChIKeyPWPMZNQVZREWNM-CYAFDCGGSA-N
XLogP4.08
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide (CID 59778040) 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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide is O=S(=O)(CCCN1CC[C@@H](O)C1)NC[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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide?
The InChIKey is PWPMZNQVZREWNM-CYAFDCGGSA-N. The full InChI is InChI=1S/C27H34F3N3O4S/c28-27(29,30)19-7-10-24-23(15-19)26-22(25(32-24)18-5-2-1-3-6-18)9-8-21(37-26)16-31-38(35,36)14-4-12-33-13-11-20(34)17-33/h1-3,5-7,10,15,20-22,25-26,31-32,34H,4,8-9,11-14,16-17H2/t20-,21-,22+,25+,26+/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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide has a molecular weight of 553.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(3R)-3-hydroxypyrrolidin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 59778040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).