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

C15H15F3N4O — CID 122590895

IUPAC(3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESN#CN1C[C@H]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)11-1-3-12(4-2-11)20-14(23)22-6-5-10-7-21(9-19)8-13(10)22/h1-4,10,13H,5-8H2,(H,20,23)/t10-,13+/m1/s1
InChIKeyDOIDLBGKYGDVFZ-MFKMUULPSA-N
MW324.31 g/mol
LogP2.72
Rot. Bonds1

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

(3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 122590895) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is (3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID122590895
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESN#CN1C[C@H]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C15H15F3N4O/c16-15(17,18)11-1-3-12(4-2-11)20-14(23)22-6-5-10-7-21(9-19)8-13(10)22/h1-4,10,13H,5-8H2,(H,20,23)/t10-,13+/m1/s1
InChIKeyDOIDLBGKYGDVFZ-MFKMUULPSA-N
XLogP2.72
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.72
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-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (CID 122590895) is (3aR,6aR)-5-cyano-N-[4-(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-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is N#CN1C[C@H]2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is DOIDLBGKYGDVFZ-MFKMUULPSA-N. The full InChI is InChI=1S/C15H15F3N4O/c16-15(17,18)11-1-3-12(4-2-11)20-14(23)22-6-5-10-7-21(9-19)8-13(10)22/h1-4,10,13H,5-8H2,(H,20,23)/t10-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aR,6aR)-5-cyano-N-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 324.31 g/mol, XLogP of 2.72, 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-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 122590895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).