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

C27H23F3N2O6 — CID 11884019

IUPAC[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O6/c28-27(29,30)17-8-6-16(7-9-17)25(33)32-21-14-35-24-22(15-36-23(21)24)38-26(34)31-18-10-12-20(13-11-18)37-19-4-2-1-3-5-19/h1-13,21-24H,14-15H2,(H,31,34)(H,32,33)/t21-,22+,23+,24+/m0/s1
InChIKeyRJKIZVIZNXFNEA-OLKYXYMISA-N
MW528.48 g/mol
LogP5.01
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 11884019) has the molecular formula C27H23F3N2O6 and a molecular weight of 528.48 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-(4-phenoxyphenyl)carbamate.

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-(4-phenoxyphenyl)carbamate
PubChem CID11884019
Molecular FormulaC27H23F3N2O6
Molecular Weight528.48 g/mol
Exact Mass528.15
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-(4-phenoxyphenyl)carbamate
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O6/c28-27(29,30)17-8-6-16(7-9-17)25(33)32-21-14-35-24-22(15-36-23(21)24)38-26(34)31-18-10-12-20(13-11-18)37-19-4-2-1-3-5-19/h1-13,21-24H,14-15H2,(H,31,34)(H,32,33)/t21-,22+,23+,24+/m0/s1
InChIKeyRJKIZVIZNXFNEA-OLKYXYMISA-N
XLogP5.01
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-(4-phenoxyphenyl)carbamate?
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-(4-phenoxyphenyl)carbamate (CID 11884019) is [(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.
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-(4-phenoxyphenyl)carbamate?
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-(4-phenoxyphenyl)carbamate is O=C(Nc1ccc(Oc2ccccc2)cc1)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-(4-phenoxyphenyl)carbamate?
The InChIKey is RJKIZVIZNXFNEA-OLKYXYMISA-N. The full InChI is InChI=1S/C27H23F3N2O6/c28-27(29,30)17-8-6-16(7-9-17)25(33)32-21-14-35-24-22(15-36-23(21)24)38-26(34)31-18-10-12-20(13-11-18)37-19-4-2-1-3-5-19/h1-13,21-24H,14-15H2,(H,31,34)(H,32,33)/t21-,22+,23+,24+/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-(4-phenoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 528.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 11884019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).