(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid

C21H23F4N3O4 — CID 155831383

IUPAC(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(CN2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O2.C2HF3O2/c20-16-5-4-12(8-13(16)9-21)10-23-11-15(18-17(23)6-7-25-18)19(24)22-14-2-1-3-14;3-2(4,5)1(6)7/h4-5,8,14-15,17-18H,1-3,6-7,10-11H2,(H,22,24);(H,6,7)/t15-,17+,18+;/m0./s1
InChIKeyYHUYEIWIWRGDJR-FLCXFYETSA-N
MW457.42 g/mol
LogP2.59
Rot. Bonds4

About (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831383) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831383
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cc(CN2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O2.C2HF3O2/c20-16-5-4-12(8-13(16)9-21)10-23-11-15(18-17(23)6-7-25-18)19(24)22-14-2-1-3-14;3-2(4,5)1(6)7/h4-5,8,14-15,17-18H,1-3,6-7,10-11H2,(H,22,24);(H,6,7)/t15-,17+,18+;/m0./s1
InChIKeyYHUYEIWIWRGDJR-FLCXFYETSA-N
XLogP2.59
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155831383) is (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cc(CN2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YHUYEIWIWRGDJR-FLCXFYETSA-N. The full InChI is InChI=1S/C19H22FN3O2.C2HF3O2/c20-16-5-4-12(8-13(16)9-21)10-23-11-15(18-17(23)6-7-25-18)19(24)22-14-2-1-3-14;3-2(4,5)1(6)7/h4-5,8,14-15,17-18H,1-3,6-7,10-11H2,(H,22,24);(H,6,7)/t15-,17+,18+;/m0./s1.
What are the key properties of (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-4-[(3-cyano-4-fluorophenyl)methyl]-N-cyclobutyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).