N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 127023435

IUPACN-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H](NC(=O)C3CCC3)[C@H]3COC[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-10-17-12(9-22-10)5-19-6-14(13-7-21-8-15(13)19)18-16(20)11-3-2-4-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,18,20);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyNOUZDBIQTZESJB-RFMLDLTKSA-N
MW435.47 g/mol
LogP2.20
Rot. Bonds4

About N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023435) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023435
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC NameN-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H](NC(=O)C3CCC3)[C@H]3COC[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-10-17-12(9-22-10)5-19-6-14(13-7-21-8-15(13)19)18-16(20)11-3-2-4-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,18,20);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyNOUZDBIQTZESJB-RFMLDLTKSA-N
XLogP2.20
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 127023435) is N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H](NC(=O)C3CCC3)[C@H]3COC[C@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NOUZDBIQTZESJB-RFMLDLTKSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-10-17-12(9-22-10)5-19-6-14(13-7-21-8-15(13)19)18-16(20)11-3-2-4-11;3-2(4,5)1(6)7/h9,11,13-15H,2-8H2,1H3,(H,18,20);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).