1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one

C27H19F6NO2 — CID 148794032

IUPAC1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)C1=NCc2cc(-c3ccc(CC(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ccc21
InChIInChI=1S/C27H19F6NO2/c1-15(35)25-24-7-6-19(12-20(24)14-34-25)18-4-2-16(3-5-18)10-23(36)11-17-8-21(26(28,29)30)13-22(9-17)27(31,32)33/h2-9,12-13H,10-11,14H2,1H3
InChIKeyOMSZCNRULGBVCI-UHFFFAOYSA-N
MW503.44 g/mol
LogP6.64
Rot. Bonds6

About 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one

1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one (PubChem CID 148794032) has the molecular formula C27H19F6NO2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one
PubChem CID148794032
Molecular FormulaC27H19F6NO2
Molecular Weight503.44 g/mol
Exact Mass503.13
IUPAC Name1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)C1=NCc2cc(-c3ccc(CC(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ccc21
InChIInChI=1S/C27H19F6NO2/c1-15(35)25-24-7-6-19(12-20(24)14-34-25)18-4-2-16(3-5-18)10-23(36)11-17-8-21(26(28,29)30)13-22(9-17)27(31,32)33/h2-9,12-13H,10-11,14H2,1H3
InChIKeyOMSZCNRULGBVCI-UHFFFAOYSA-N
XLogP6.64
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one (CID 148794032) is 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one is CC(=O)C1=NCc2cc(-c3ccc(CC(=O)Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ccc21.
What is the InChIKey of 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is OMSZCNRULGBVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO2/c1-15(35)25-24-7-6-19(12-20(24)14-34-25)18-4-2-16(3-5-18)10-23(36)11-17-8-21(26(28,29)30)13-22(9-17)27(31,32)33/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one?
1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 503.44 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 148794032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).