[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone

C16H17ClF3NO3 — CID 133110746

IUPAC[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1Cl)N1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C16H17ClF3NO3/c17-12-2-1-10(16(18,19)20)5-11(12)15(24)21-6-8-3-13(22)14(23)4-9(8)7-21/h1-2,5,8-9,13-14,22-23H,3-4,6-7H2/t8-,9+,13-,14-/m1/s1
InChIKeyOMTMMPDHTYAAFP-HZZFPTLFSA-N
MW363.76 g/mol
LogP2.56
Rot. Bonds1

About [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone

[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 133110746) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
PubChem CID133110746
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1Cl)N1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C16H17ClF3NO3/c17-12-2-1-10(16(18,19)20)5-11(12)15(24)21-6-8-3-13(22)14(23)4-9(8)7-21/h1-2,5,8-9,13-14,22-23H,3-4,6-7H2/t8-,9+,13-,14-/m1/s1
InChIKeyOMTMMPDHTYAAFP-HZZFPTLFSA-N
XLogP2.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone (CID 133110746) is [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1Cl)N1C[C@H]2C[C@@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is OMTMMPDHTYAAFP-HZZFPTLFSA-N. The full InChI is InChI=1S/C16H17ClF3NO3/c17-12-2-1-10(16(18,19)20)5-11(12)15(24)21-6-8-3-13(22)14(23)4-9(8)7-21/h1-2,5,8-9,13-14,22-23H,3-4,6-7H2/t8-,9+,13-,14-/m1/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone?
[(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 363.76 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 133110746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).