[[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C21H11F12NO3 — CID 11836575

IUPAC[[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OC(c1ccccc1)N1C(=O)C(C(F)(F)F)(C(F)(F)F)c2ccccc21)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H11F12NO3/c22-18(23,24)13(19(25,26)27)15(35)37-14(10-6-2-1-3-7-10)34-12-9-5-4-8-11(12)17(16(34)36,20(28,29)30)21(31,32)33/h1-9,13-14H
InChIKeyBACAOFRJJMIJQH-UHFFFAOYSA-N
MW553.30 g/mol
LogP6.38
Rot. Bonds4

About [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

[[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 11836575) has the molecular formula C21H11F12NO3 and a molecular weight of 553.30 g/mol. Its IUPAC name is [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name[[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID11836575
Molecular FormulaC21H11F12NO3
Molecular Weight553.30 g/mol
Exact Mass553.05
IUPAC Name[[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESO=C(OC(c1ccccc1)N1C(=O)C(C(F)(F)F)(C(F)(F)F)c2ccccc21)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H11F12NO3/c22-18(23,24)13(19(25,26)27)15(35)37-14(10-6-2-1-3-7-10)34-12-9-5-4-8-11(12)17(16(34)36,20(28,29)30)21(31,32)33/h1-9,13-14H
InChIKeyBACAOFRJJMIJQH-UHFFFAOYSA-N
XLogP6.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.30
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 11836575) is [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is O=C(OC(c1ccccc1)N1C(=O)C(C(F)(F)F)(C(F)(F)F)c2ccccc21)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is BACAOFRJJMIJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F12NO3/c22-18(23,24)13(19(25,26)27)15(35)37-14(10-6-2-1-3-7-10)34-12-9-5-4-8-11(12)17(16(34)36,20(28,29)30)21(31,32)33/h1-9,13-14H.
What are the key properties of [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
[[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 553.30 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-oxo-3,3-bis(trifluoromethyl)indol-1-yl]-phenylmethyl] 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 11836575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).