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

C21H25F3N2O5 — CID 11883392

IUPAC[(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CCCCC1
InChIInChI=1S/C21H25F3N2O5/c22-21(23,24)13-7-4-8-14(9-13)25-20(28)31-16-11-30-17-15(10-29-18(16)17)26-19(27)12-5-2-1-3-6-12/h4,7-9,12,15-18H,1-3,5-6,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1
InChIKeyIXDGWCAQMWGWNB-BSDSXHPESA-N
MW442.43 g/mol
LogP3.49
Rot. Bonds4

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

[(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883392) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883392
Molecular FormulaC21H25F3N2O5
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name[(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CCCCC1
InChIInChI=1S/C21H25F3N2O5/c22-21(23,24)13-7-4-8-14(9-13)25-20(28)31-16-11-30-17-15(10-29-18(16)17)26-19(27)12-5-2-1-3-6-12/h4,7-9,12,15-18H,1-3,5-6,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1
InChIKeyIXDGWCAQMWGWNB-BSDSXHPESA-N
XLogP3.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883392) is [(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-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-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CCCCC1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IXDGWCAQMWGWNB-BSDSXHPESA-N. The full InChI is InChI=1S/C21H25F3N2O5/c22-21(23,24)13-7-4-8-14(9-13)25-20(28)31-16-11-30-17-15(10-29-18(16)17)26-19(27)12-5-2-1-3-6-12/h4,7-9,12,15-18H,1-3,5-6,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 442.43 g/mol, XLogP of 3.49, 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-(cyclohexanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).