N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide

C27H35F3N4O4S — CID 59778071

IUPACN-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H35F3N4O4S/c1-18(35)32-14-13-31-12-5-15-39(36,37)33-17-21-9-10-22-25(19-6-3-2-4-7-19)34-24-11-8-20(27(28,29)30)16-23(24)26(22)38-21/h2-4,6-8,11,16,21-22,25-26,31,33-34H,5,9-10,12-15,17H2,1H3,(H,32,35)/t21-,22+,25+,26+/m1/s1
InChIKeyKDPSLZRTYVIWJO-HRHCJDDBSA-N
MW568.66 g/mol
LogP3.74
Rot. Bonds11

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

N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide (PubChem CID 59778071) has the molecular formula C27H35F3N4O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide
PubChem CID59778071
Molecular FormulaC27H35F3N4O4S
Molecular Weight568.66 g/mol
Exact Mass568.23
IUPAC NameN-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide
SMILESCC(=O)NCCNCCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H35F3N4O4S/c1-18(35)32-14-13-31-12-5-15-39(36,37)33-17-21-9-10-22-25(19-6-3-2-4-7-19)34-24-11-8-20(27(28,29)30)16-23(24)26(22)38-21/h2-4,6-8,11,16,21-22,25-26,31,33-34H,5,9-10,12-15,17H2,1H3,(H,32,35)/t21-,22+,25+,26+/m1/s1
InChIKeyKDPSLZRTYVIWJO-HRHCJDDBSA-N
XLogP3.74
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide (CID 59778071) is N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide is CC(=O)NCCNCCCS(=O)(=O)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-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide?
The InChIKey is KDPSLZRTYVIWJO-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H35F3N4O4S/c1-18(35)32-14-13-31-12-5-15-39(36,37)33-17-21-9-10-22-25(19-6-3-2-4-7-19)34-24-11-8-20(27(28,29)30)16-23(24)26(22)38-21/h2-4,6-8,11,16,21-22,25-26,31,33-34H,5,9-10,12-15,17H2,1H3,(H,32,35)/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide?
N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide has a molecular weight of 568.66 g/mol, XLogP of 3.74, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylsulfamoyl]propylamino]ethyl]acetamide is sourced from PubChem (CID 59778071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).