(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C23H24F3N3O6 — CID 90944912

IUPAC(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CC[C@H]3CC=CC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=O)N32)C(O)O1
InChIInChI=1S/C23H24F3N3O6/c24-23(25,26)13-7-5-12(6-8-13)19(31)27-15-4-2-1-3-14-9-10-17(29(14)21(15)33)20(32)28-16-11-18(30)35-22(16)34/h1-2,5-8,14-17,22,34H,3-4,9-11H2,(H,27,31)(H,28,32)/t14-,15+,16?,17+,22?/m1/s1
InChIKeyVNBUQTREBGRCMK-MCUAWYPVSA-N
MW495.45 g/mol
LogP1.26
Rot. Bonds4

About (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 90944912) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID90944912
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CC[C@H]3CC=CC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=O)N32)C(O)O1
InChIInChI=1S/C23H24F3N3O6/c24-23(25,26)13-7-5-12(6-8-13)19(31)27-15-4-2-1-3-14-9-10-17(29(14)21(15)33)20(32)28-16-11-18(30)35-22(16)34/h1-2,5-8,14-17,22,34H,3-4,9-11H2,(H,27,31)(H,28,32)/t14-,15+,16?,17+,22?/m1/s1
InChIKeyVNBUQTREBGRCMK-MCUAWYPVSA-N
XLogP1.26
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 90944912) is (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is O=C1CC(NC(=O)[C@@H]2CC[C@H]3CC=CC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=O)N32)C(O)O1.
What is the InChIKey of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is VNBUQTREBGRCMK-MCUAWYPVSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c24-23(25,26)13-7-5-12(6-8-13)19(31)27-15-4-2-1-3-14-9-10-17(29(14)21(15)33)20(32)28-16-11-18(30)35-22(16)34/h1-2,5-8,14-17,22,34H,3-4,9-11H2,(H,27,31)(H,28,32)/t14-,15+,16?,17+,22?/m1/s1.
What are the key properties of (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 90944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).