[4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate

C30H27F3N2O3 — CID 134951248

IUPAC[4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate
SMILESCC(=O)OCC(CCc1ccccc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C30H27F3N2O3/c1-21(36)38-20-29(17-16-22-7-3-2-4-8-22,19-23-12-14-25(15-13-23)30(31,32)33)28(37)35-26-11-5-9-24-10-6-18-34-27(24)26/h2-15,18H,16-17,19-20H2,1H3,(H,35,37)
InChIKeySHKARGOUNKKVSL-UHFFFAOYSA-N
MW520.55 g/mol
LogP6.62
Rot. Bonds9

About [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate

[4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate (PubChem CID 134951248) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate.

Molecular Properties

Compound Name[4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate
PubChem CID134951248
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name[4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate
SMILESCC(=O)OCC(CCc1ccccc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C30H27F3N2O3/c1-21(36)38-20-29(17-16-22-7-3-2-4-8-22,19-23-12-14-25(15-13-23)30(31,32)33)28(37)35-26-11-5-9-24-10-6-18-34-27(24)26/h2-15,18H,16-17,19-20H2,1H3,(H,35,37)
InChIKeySHKARGOUNKKVSL-UHFFFAOYSA-N
XLogP6.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate?
The IUPAC name of [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate (CID 134951248) is [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate.
What is the SMILES notation for [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate?
The canonical SMILES for [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate is CC(=O)OCC(CCc1ccccc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate?
The InChIKey is SHKARGOUNKKVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-21(36)38-20-29(17-16-22-7-3-2-4-8-22,19-23-12-14-25(15-13-23)30(31,32)33)28(37)35-26-11-5-9-24-10-6-18-34-27(24)26/h2-15,18H,16-17,19-20H2,1H3,(H,35,37).
What are the key properties of [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate?
[4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate has a molecular weight of 520.55 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2-(quinolin-8-ylcarbamoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butyl] acetate is sourced from PubChem (CID 134951248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).