(2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate

C24H15F3N2O3 — CID 87636923

IUPAC(2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1Nc1cncc2ccccc12
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)23(31)32-22(30)19-11-10-16(15-6-2-1-3-7-15)12-20(19)29-21-14-28-13-17-8-4-5-9-18(17)21/h1-14,29H
InChIKeySFTVJZBSNVOMSV-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.89
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate

(2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate (PubChem CID 87636923) has the molecular formula C24H15F3N2O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate
PubChem CID87636923
Molecular FormulaC24H15F3N2O3
Molecular Weight436.39 g/mol
Exact Mass436.10
IUPAC Name(2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1Nc1cncc2ccccc12
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)23(31)32-22(30)19-11-10-16(15-6-2-1-3-7-15)12-20(19)29-21-14-28-13-17-8-4-5-9-18(17)21/h1-14,29H
InChIKeySFTVJZBSNVOMSV-UHFFFAOYSA-N
XLogP5.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate (CID 87636923) is (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate is O=C(OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1Nc1cncc2ccccc12.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate?
The InChIKey is SFTVJZBSNVOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3/c25-24(26,27)23(31)32-22(30)19-11-10-16(15-6-2-1-3-7-15)12-20(19)29-21-14-28-13-17-8-4-5-9-18(17)21/h1-14,29H.
What are the key properties of (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate?
(2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate has a molecular weight of 436.39 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-(isoquinolin-4-ylamino)-4-phenylbenzoate is sourced from PubChem (CID 87636923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).