[(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

C27H25F3N2O4 — CID 11884582

IUPAC[(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
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-7-4-8-21(13-20)32-26(33)36-23-16-35-24-22(15-34-25(23)24)31-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h1-13,22-25,31H,14-16H2,(H,32,33)/t22-,23+,24+,25+/m0/s1
InChIKeyJVHNQFLIVPOPRA-ZYQDXHPFSA-N
MW498.50 g/mol
LogP5.25
Rot. Bonds6

About [(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

[(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 (PubChem CID 11884582) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11884582
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name[(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
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-7-4-8-21(13-20)32-26(33)36-23-16-35-24-22(15-34-25(23)24)31-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h1-13,22-25,31H,14-16H2,(H,32,33)/t22-,23+,24+,25+/m0/s1
InChIKeyJVHNQFLIVPOPRA-ZYQDXHPFSA-N
XLogP5.25
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73133063
[(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
[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133692
[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73133620
[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
[(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
[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 163165552
[(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
[(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
[(3R,3aR,6R,6aR)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 162882413
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
[(3S,3aR,6R,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913109

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is JVHNQFLIVPOPRA-ZYQDXHPFSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c28-27(29,30)20-7-4-8-21(13-20)32-26(33)36-23-16-35-24-22(15-34-25(23)24)31-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h1-13,22-25,31H,14-16H2,(H,32,33)/t22-,23+,24+,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 498.50 g/mol, XLogP of 5.25, 6 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-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11884582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).