(3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide

C27H34F3N3S — CID 135026359

IUPAC(3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide
SMILESCCCCCCC[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2[C@H]1CCN2C(=S)NCc1ccccc1
InChIInChI=1S/C27H34F3N3S/c1-2-3-4-5-9-12-23-21-15-16-33(26(34)31-18-19-10-7-6-8-11-19)25(21)22-17-20(27(28,29)30)13-14-24(22)32-23/h6-8,10-11,13-14,17,21,23,25,32H,2-5,9,12,15-16,18H2,1H3,(H,31,34)/t21-,23+,25-/m0/s1
InChIKeyGEIVTKHLOMDSOA-PWWKTKHKSA-N
MW489.65 g/mol
LogP7.30
Rot. Bonds8

About (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide

(3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide (PubChem CID 135026359) has the molecular formula C27H34F3N3S and a molecular weight of 489.65 g/mol. Its IUPAC name is (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide.

Molecular Properties

Compound Name(3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide
PubChem CID135026359
Molecular FormulaC27H34F3N3S
Molecular Weight489.65 g/mol
Exact Mass489.24
IUPAC Name(3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide
SMILESCCCCCCC[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2[C@H]1CCN2C(=S)NCc1ccccc1
InChIInChI=1S/C27H34F3N3S/c1-2-3-4-5-9-12-23-21-15-16-33(26(34)31-18-19-10-7-6-8-11-19)25(21)22-17-20(27(28,29)30)13-14-24(22)32-23/h6-8,10-11,13-14,17,21,23,25,32H,2-5,9,12,15-16,18H2,1H3,(H,31,34)/t21-,23+,25-/m0/s1
InChIKeyGEIVTKHLOMDSOA-PWWKTKHKSA-N
XLogP7.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide?
The IUPAC name of (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide (CID 135026359) is (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide.
What is the SMILES notation for (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide?
The canonical SMILES for (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide is CCCCCCC[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2[C@H]1CCN2C(=S)NCc1ccccc1.
What is the InChIKey of (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide?
The InChIKey is GEIVTKHLOMDSOA-PWWKTKHKSA-N. The full InChI is InChI=1S/C27H34F3N3S/c1-2-3-4-5-9-12-23-21-15-16-33(26(34)31-18-19-10-7-6-8-11-19)25(21)22-17-20(27(28,29)30)13-14-24(22)32-23/h6-8,10-11,13-14,17,21,23,25,32H,2-5,9,12,15-16,18H2,1H3,(H,31,34)/t21-,23+,25-/m0/s1.
What are the key properties of (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide?
(3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide has a molecular weight of 489.65 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-N-benzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbothioamide is sourced from PubChem (CID 135026359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).