(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H24F3N3O4 — CID 155832608

IUPAC(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-12(2)20-18(22)17-9-15-16(23-17)6-7-21(15)11-14-5-3-4-13(8-14)10-19;3-2(4,5)1(6)7/h3-5,8,12,15-17H,6-7,9,11H2,1-2H3,(H,20,22);(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyCFSSVJPNRRPJDH-FRKSIBALSA-N
MW427.42 g/mol
LogP2.45
Rot. Bonds4

About (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832608) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832608
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-12(2)20-18(22)17-9-15-16(23-17)6-7-21(15)11-14-5-3-4-13(8-14)10-19;3-2(4,5)1(6)7/h3-5,8,12,15-17H,6-7,9,11H2,1-2H3,(H,20,22);(H,6,7)/t15-,16-,17-;/m0./s1
InChIKeyCFSSVJPNRRPJDH-FRKSIBALSA-N
XLogP2.45
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155832608) is (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CFSSVJPNRRPJDH-FRKSIBALSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-12(2)20-18(22)17-9-15-16(23-17)6-7-21(15)11-14-5-3-4-13(8-14)10-19;3-2(4,5)1(6)7/h3-5,8,12,15-17H,6-7,9,11H2,1-2H3,(H,20,22);(H,6,7)/t15-,16-,17-;/m0./s1.
What are the key properties of (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-4-[(3-cyanophenyl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).