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

C22H22F3N3O5 — CID 73133063

IUPAC[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(NCc1ccccc1)NC1COC2C(OC(=O)Nc3cccc(C(F)(F)F)c3)COC12
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)
InChIKeySJRPGFCTGNXXRD-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.29
Rot. Bonds5

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

[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 73133063) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID73133063
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(NCc1ccccc1)NC1COC2C(OC(=O)Nc3cccc(C(F)(F)F)c3)COC12
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)
InChIKeySJRPGFCTGNXXRD-UHFFFAOYSA-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

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Related Compounds

[(3S,3aR,6R,6aS)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884582
[(3R,3aR,6R,6aR)-3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 163177406
[(3S,3aR,6R,6aS)-3-[(2-methoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883391
[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884323
[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73139843
[(3R,3aR,6R,6aR)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163117820
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 74699955
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 162838605
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884095
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814
1-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73138802
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 73133063) is [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 [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(NCc1ccccc1)NC1COC2C(OC(=O)Nc3cccc(C(F)(F)F)c3)COC12.
What is the InChIKey of [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SJRPGFCTGNXXRD-UHFFFAOYSA-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).
What are the key properties of [3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[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 [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 73133063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).