(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C16H16F4N2O2 — CID 72882345

IUPAC(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H16F4N2O2/c17-9-3-8(16(18,19)20)4-10(5-9)21-15(23)22-6-11-12(7-22)14-2-1-13(11)24-14/h3-5,11-14H,1-2,6-7H2,(H,21,23)/t11-,12+,13+,14-
InChIKeyPVOUTSZKMXZEMZ-LVEBTZEWSA-N
MW344.31 g/mol
LogP3.49
Rot. Bonds1

About (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 72882345) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID72882345
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Name(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H16F4N2O2/c17-9-3-8(16(18,19)20)4-10(5-9)21-15(23)22-6-11-12(7-22)14-2-1-13(11)24-14/h3-5,11-14H,1-2,6-7H2,(H,21,23)/t11-,12+,13+,14-
InChIKeyPVOUTSZKMXZEMZ-LVEBTZEWSA-N
XLogP3.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 72882345) is (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is PVOUTSZKMXZEMZ-LVEBTZEWSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c17-9-3-8(16(18,19)20)4-10(5-9)21-15(23)22-6-11-12(7-22)14-2-1-13(11)24-14/h3-5,11-14H,1-2,6-7H2,(H,21,23)/t11-,12+,13+,14-.
What are the key properties of (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 344.31 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 72882345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).