6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione

C30H27F3N2O4 — CID 58189921

IUPAC6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
SMILESO=C(c1ccc2c(c1)CC(=O)N(CCc1ccccc1)C2=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27F3N2O4/c31-30(32,33)24-8-4-7-23(19-24)29(39)12-15-34(16-13-29)27(37)21-9-10-25-22(17-21)18-26(36)35(28(25)38)14-11-20-5-2-1-3-6-20/h1-10,17,19,39H,11-16,18H2
InChIKeyBKKRIPGXUGVGGM-UHFFFAOYSA-N
MW536.55 g/mol
LogP4.60
Rot. Bonds5

About 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione

6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione (PubChem CID 58189921) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
PubChem CID58189921
Molecular FormulaC30H27F3N2O4
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Name6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
SMILESO=C(c1ccc2c(c1)CC(=O)N(CCc1ccccc1)C2=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27F3N2O4/c31-30(32,33)24-8-4-7-23(19-24)29(39)12-15-34(16-13-29)27(37)21-9-10-25-22(17-21)18-26(36)35(28(25)38)14-11-20-5-2-1-3-6-20/h1-10,17,19,39H,11-16,18H2
InChIKeyBKKRIPGXUGVGGM-UHFFFAOYSA-N
XLogP4.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione (CID 58189921) is 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione is O=C(c1ccc2c(c1)CC(=O)N(CCc1ccccc1)C2=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is BKKRIPGXUGVGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c31-30(32,33)24-8-4-7-23(19-24)29(39)12-15-34(16-13-29)27(37)21-9-10-25-22(17-21)18-26(36)35(28(25)38)14-11-20-5-2-1-3-6-20/h1-10,17,19,39H,11-16,18H2.
What are the key properties of 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione?
6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 536.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 58189921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).