N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H21F4N3O4S — CID 155845088

IUPACN-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CO[C@@H]2CN(Cc3ccccc3F)C[C@H]12)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2S.C2HF3O2/c19-15-4-2-1-3-12(15)6-22-7-14-13(9-24-17(14)8-22)5-20-18(23)16-10-25-11-21-16;3-2(4,5)1(6)7/h1-4,10-11,13-14,17H,5-9H2,(H,20,23);(H,6,7)/t13-,14+,17+;/m0./s1
InChIKeyHUPFSOLXQOEFBD-CHOYZELCSA-N
MW475.46 g/mol
LogP2.79
Rot. Bonds5

About N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155845088) has the molecular formula C20H21F4N3O4S and a molecular weight of 475.46 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155845088
Molecular FormulaC20H21F4N3O4S
Molecular Weight475.46 g/mol
Exact Mass475.12
IUPAC NameN-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CO[C@@H]2CN(Cc3ccccc3F)C[C@H]12)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2S.C2HF3O2/c19-15-4-2-1-3-12(15)6-22-7-14-13(9-24-17(14)8-22)5-20-18(23)16-10-25-11-21-16;3-2(4,5)1(6)7/h1-4,10-11,13-14,17H,5-9H2,(H,20,23);(H,6,7)/t13-,14+,17+;/m0./s1
InChIKeyHUPFSOLXQOEFBD-CHOYZELCSA-N
XLogP2.79
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155845088) is N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@H]1CO[C@@H]2CN(Cc3ccccc3F)C[C@H]12)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HUPFSOLXQOEFBD-CHOYZELCSA-N. The full InChI is InChI=1S/C18H20FN3O2S.C2HF3O2/c19-15-4-2-1-3-12(15)6-22-7-14-13(9-24-17(14)8-22)5-20-18(23)16-10-25-11-21-16;3-2(4,5)1(6)7/h1-4,10-11,13-14,17H,5-9H2,(H,20,23);(H,6,7)/t13-,14+,17+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).