[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

C21H19F3N2O5 — CID 11883319

IUPAC[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O5/c22-21(23,24)13-8-6-12(7-9-13)19(27)26-15-10-29-18-16(11-30-17(15)18)31-20(28)25-14-4-2-1-3-5-14/h1-9,15-18H,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1
InChIKeyUKGZMZMZXZNUPS-BSDSXHPESA-N
MW436.39 g/mol
LogP3.22
Rot. Bonds4

About [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883319) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11883319
Molecular FormulaC21H19F3N2O5
Molecular Weight436.39 g/mol
Exact Mass436.12
IUPAC Name[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O5/c22-21(23,24)13-8-6-12(7-9-13)19(27)26-15-10-29-18-16(11-30-17(15)18)31-20(28)25-14-4-2-1-3-5-14/h1-9,15-18H,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1
InChIKeyUKGZMZMZXZNUPS-BSDSXHPESA-N
XLogP3.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11883319) is [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is UKGZMZMZXZNUPS-BSDSXHPESA-N. The full InChI is InChI=1S/C21H19F3N2O5/c22-21(23,24)13-8-6-12(7-9-13)19(27)26-15-10-29-18-16(11-30-17(15)18)31-20(28)25-14-4-2-1-3-5-14/h1-9,15-18H,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 436.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11883319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).