1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one

C25H33F3N2O2 — CID 10671271

IUPAC1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccccc1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C25H33F3N2O2/c26-25(27,28)20(18-9-2-1-3-10-18)12-8-14-23(31)30-21-13-5-4-11-19(21)17-22(30)24(32)29-15-6-7-16-29/h1-3,9-10,19-22H,4-8,11-17H2/t19-,20?,21-,22-/m0/s1
InChIKeyHLDBZYSTFIUFSZ-UZVDJONISA-N
MW450.55 g/mol
LogP5.28
Rot. Bonds6

About 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one

1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one (PubChem CID 10671271) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one
PubChem CID10671271
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccccc1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C25H33F3N2O2/c26-25(27,28)20(18-9-2-1-3-10-18)12-8-14-23(31)30-21-13-5-4-11-19(21)17-22(30)24(32)29-15-6-7-16-29/h1-3,9-10,19-22H,4-8,11-17H2/t19-,20?,21-,22-/m0/s1
InChIKeyHLDBZYSTFIUFSZ-UZVDJONISA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one?
The IUPAC name of 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one (CID 10671271) is 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one.
What is the SMILES notation for 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one?
The canonical SMILES for 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccccc1)C(F)(F)F)N1CCCC1.
What is the InChIKey of 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one?
The InChIKey is HLDBZYSTFIUFSZ-UZVDJONISA-N. The full InChI is InChI=1S/C25H33F3N2O2/c26-25(27,28)20(18-9-2-1-3-10-18)12-8-14-23(31)30-21-13-5-4-11-19(21)17-22(30)24(32)29-15-6-7-16-29/h1-3,9-10,19-22H,4-8,11-17H2/t19-,20?,21-,22-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one?
1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one has a molecular weight of 450.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one is sourced from PubChem (CID 10671271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).