[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C22H22F3N3O5 — CID 11883407

IUPAC[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(NCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O5/c23-22(24,25)14-7-4-8-15(9-14)27-21(30)33-17-12-32-18-16(11-31-19(17)18)28-20(29)26-10-13-5-2-1-3-6-13/h1-9,16-19H,10-12H2,(H,27,30)(H2,26,28,29)/t16-,17+,18+,19+/m0/s1
InChIKeySJRPGFCTGNXXRD-WJFTUGDTSA-N
MW465.43 g/mol
LogP3.29
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883407) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883407
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(NCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O5/c23-22(24,25)14-7-4-8-15(9-14)27-21(30)33-17-12-32-18-16(11-31-19(17)18)28-20(29)26-10-13-5-2-1-3-6-13/h1-9,16-19H,10-12H2,(H,27,30)(H2,26,28,29)/t16-,17+,18+,19+/m0/s1
InChIKeySJRPGFCTGNXXRD-WJFTUGDTSA-N
XLogP3.29
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883407) is [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(NCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SJRPGFCTGNXXRD-WJFTUGDTSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c23-22(24,25)14-7-4-8-15(9-14)27-21(30)33-17-12-32-18-16(11-31-19(17)18)28-20(29)26-10-13-5-2-1-3-6-13/h1-9,16-19H,10-12H2,(H,27,30)(H2,26,28,29)/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 465.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).