N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide

C21H20F3NO4 — CID 11886487

IUPACN-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)15-8-6-14(7-9-15)20(26)25-16-11-28-19-17(12-29-18(16)19)27-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12H2,(H,25,26)/t16-,17+,18+,19+/m0/s1
InChIKeyPDCZGNOEJJKGFL-WJFTUGDTSA-N
MW407.39 g/mol
LogP3.19
Rot. Bonds5

About N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide

N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 11886487) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID11886487
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC NameN-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)15-8-6-14(7-9-15)20(26)25-16-11-28-19-17(12-29-18(16)19)27-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12H2,(H,25,26)/t16-,17+,18+,19+/m0/s1
InChIKeyPDCZGNOEJJKGFL-WJFTUGDTSA-N
XLogP3.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 26763421
N-[(3S,3aS,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 162951488
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884115
N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 25258450
[3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 73133010
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]morpholine-4-carboxamide
CID 11886493
(3S,3aR,6R,6aS)-N-phenyl-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 23256240
N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11941636
4-(hydroxymethyl)-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]benzamide
CID 91795848
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(hydroxymethyl)benzoate
CID 58151002

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide (CID 11886487) is N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is PDCZGNOEJJKGFL-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H20F3NO4/c22-21(23,24)15-8-6-14(7-9-15)20(26)25-16-11-28-19-17(12-29-18(16)19)27-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12H2,(H,25,26)/t16-,17+,18+,19+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 407.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11886487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).