(3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide

C15H14F4N4O — CID 122590879

IUPAC(3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESN#CN1C[C@H]2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)[C@H]2C1
InChIInChI=1S/C15H14F4N4O/c16-11-2-1-10(15(17,18)19)5-12(11)21-14(24)23-4-3-9-6-22(8-20)7-13(9)23/h1-2,5,9,13H,3-4,6-7H2,(H,21,24)/t9-,13+/m1/s1
InChIKeyRNGVIKCHXWALJA-RNCFNFMXSA-N
MW342.30 g/mol
LogP2.86
Rot. Bonds1

About (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide

(3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 122590879) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID122590879
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name(3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESN#CN1C[C@H]2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)[C@H]2C1
InChIInChI=1S/C15H14F4N4O/c16-11-2-1-10(15(17,18)19)5-12(11)21-14(24)23-4-3-9-6-22(8-20)7-13(9)23/h1-2,5,9,13H,3-4,6-7H2,(H,21,24)/t9-,13+/m1/s1
InChIKeyRNGVIKCHXWALJA-RNCFNFMXSA-N
XLogP2.86
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (CID 122590879) is (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is N#CN1C[C@H]2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3F)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is RNGVIKCHXWALJA-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H14F4N4O/c16-11-2-1-10(15(17,18)19)5-12(11)21-14(24)23-4-3-9-6-22(8-20)7-13(9)23/h1-2,5,9,13H,3-4,6-7H2,(H,21,24)/t9-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 342.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 122590879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).