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

C24H31F3N2O2 — CID 10789065

IUPAC1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(c1ccccc1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C24H31F3N2O2/c25-24(26,27)19(17-8-2-1-3-9-17)12-13-22(30)29-20-11-5-4-10-18(20)16-21(29)23(31)28-14-6-7-15-28/h1-3,8-9,18-21H,4-7,10-16H2/t18-,19?,20-,21-/m0/s1
InChIKeyQXEJYPZFGDPVNU-JMESPPODSA-N
MW436.52 g/mol
LogP4.89
Rot. Bonds5

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

1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one (PubChem CID 10789065) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 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]-5,5,5-trifluoro-4-phenylpentan-1-one.

Molecular Properties

Compound Name1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one
PubChem CID10789065
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(c1ccccc1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C24H31F3N2O2/c25-24(26,27)19(17-8-2-1-3-9-17)12-13-22(30)29-20-11-5-4-10-18(20)16-21(29)23(31)28-14-6-7-15-28/h1-3,8-9,18-21H,4-7,10-16H2/t18-,19?,20-,21-/m0/s1
InChIKeyQXEJYPZFGDPVNU-JMESPPODSA-N
XLogP4.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]-5,5,5-trifluoro-4-phenylpentan-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]-5,5,5-trifluoro-4-phenylpentan-1-one (CID 10789065) is 1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-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]-5,5,5-trifluoro-4-phenylpentan-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]-5,5,5-trifluoro-4-phenylpentan-1-one is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(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]-5,5,5-trifluoro-4-phenylpentan-1-one?
The InChIKey is QXEJYPZFGDPVNU-JMESPPODSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c25-24(26,27)19(17-8-2-1-3-9-17)12-13-22(30)29-20-11-5-4-10-18(20)16-21(29)23(31)28-14-6-7-15-28/h1-3,8-9,18-21H,4-7,10-16H2/t18-,19?,20-,21-/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]-5,5,5-trifluoro-4-phenylpentan-1-one?
1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one has a molecular weight of 436.52 g/mol, XLogP of 4.89, 5 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]-5,5,5-trifluoro-4-phenylpentan-1-one is sourced from PubChem (CID 10789065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).