2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C22H16ClF3N4O4 — CID 5390055

IUPAC2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESNC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C22H16ClF3N4O4/c23-11-6-5-9(22(24,25)26)7-14(11)30-18(32)16-13(8-15(27)31)29-21(17(16)19(30)33)10-3-1-2-4-12(10)28-20(21)34/h1-7,13,16-17,29H,8H2,(H2,27,31)(H,28,34)/t13-,16+,17-,21-/m0/s1
InChIKeyPUDUORUICYAHQW-ACWWSVHNSA-N
MW492.84 g/mol
LogP2.16
Rot. Bonds3

About 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 5390055) has the molecular formula C22H16ClF3N4O4 and a molecular weight of 492.84 g/mol. Its IUPAC name is 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
PubChem CID5390055
Molecular FormulaC22H16ClF3N4O4
Molecular Weight492.84 g/mol
Exact Mass492.08
IUPAC Name2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
SMILESNC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C22H16ClF3N4O4/c23-11-6-5-9(22(24,25)26)7-14(11)30-18(32)16-13(8-15(27)31)29-21(17(16)19(30)33)10-3-1-2-4-12(10)28-20(21)34/h1-7,13,16-17,29H,8H2,(H2,27,31)(H,28,34)/t13-,16+,17-,21-/m0/s1
InChIKeyPUDUORUICYAHQW-ACWWSVHNSA-N
XLogP2.16
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.84
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The IUPAC name of 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 5390055) is 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.
What is the SMILES notation for 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The canonical SMILES for 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12.
What is the InChIKey of 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
The InChIKey is PUDUORUICYAHQW-ACWWSVHNSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4/c23-11-6-5-9(22(24,25)26)7-14(11)30-18(32)16-13(8-15(27)31)29-21(17(16)19(30)33)10-3-1-2-4-12(10)28-20(21)34/h1-7,13,16-17,29H,8H2,(H2,27,31)(H,28,34)/t13-,16+,17-,21-/m0/s1.
What are the key properties of 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?
2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 492.84 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aR,6aS)-5-[2-chloro-5-(trifluoromethyl)phenyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 5390055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).