[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium

C23H27F3N3O4+ — CID 11867435

IUPAC[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium
SMILESCN(C)c1ccc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H26F3N3O4/c1-29(2)17-8-6-14(7-9-17)11-27-18-12-31-21-19(13-32-20(18)21)33-22(30)28-16-5-3-4-15(10-16)23(24,25)26/h3-10,18-21,27H,11-13H2,1-2H3,(H,28,30)/p+1/t18-,19+,20+,21+/m0/s1
InChIKeyWXSVILKGJMNYCG-DOIPELPJSA-O
MW466.48 g/mol
LogP2.62
Rot. Bonds6

About [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium

[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium (PubChem CID 11867435) has the molecular formula C23H27F3N3O4+ and a molecular weight of 466.48 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium
PubChem CID11867435
Molecular FormulaC23H27F3N3O4+
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium
SMILESCN(C)c1ccc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H26F3N3O4/c1-29(2)17-8-6-14(7-9-17)11-27-18-12-31-21-19(13-32-20(18)21)33-22(30)28-16-5-3-4-15(10-16)23(24,25)26/h3-10,18-21,27H,11-13H2,1-2H3,(H,28,30)/p+1/t18-,19+,20+,21+/m0/s1
InChIKeyWXSVILKGJMNYCG-DOIPELPJSA-O
XLogP2.62
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium?
The IUPAC name of [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium (CID 11867435) is [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium.
What is the SMILES notation for [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium?
The canonical SMILES for [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium is CN(C)c1ccc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium?
The InChIKey is WXSVILKGJMNYCG-DOIPELPJSA-O. The full InChI is InChI=1S/C23H26F3N3O4/c1-29(2)17-8-6-14(7-9-17)11-27-18-12-31-21-19(13-32-20(18)21)33-22(30)28-16-5-3-4-15(10-16)23(24,25)26/h3-10,18-21,27H,11-13H2,1-2H3,(H,28,30)/p+1/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium?
[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium has a molecular weight of 466.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[[4-(dimethylamino)phenyl]methyl]azanium is sourced from PubChem (CID 11867435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).