[(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate

C25H23BrFN3O2 — CID 13080361

IUPAC[(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(Br)cc1F)C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C25H23BrFN3O2/c1-16(2)24(30-22-12-11-18(26)14-21(22)27)25(31)32-23(15-28)17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,16,23-24,29-30H,1-2H3
InChIKeyRMPCSDAYVVCFKQ-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.58
Rot. Bonds8

About [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate

[(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate (PubChem CID 13080361) has the molecular formula C25H23BrFN3O2 and a molecular weight of 496.38 g/mol. Its IUPAC name is [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate.

Molecular Properties

Compound Name[(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
PubChem CID13080361
Molecular FormulaC25H23BrFN3O2
Molecular Weight496.38 g/mol
Exact Mass495.10
IUPAC Name[(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(Br)cc1F)C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C25H23BrFN3O2/c1-16(2)24(30-22-12-11-18(26)14-21(22)27)25(31)32-23(15-28)17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,16,23-24,29-30H,1-2H3
InChIKeyRMPCSDAYVVCFKQ-UHFFFAOYSA-N
XLogP6.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
The IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate (CID 13080361) is [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate.
What is the SMILES notation for [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
The canonical SMILES for [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate is CC(C)C(Nc1ccc(Br)cc1F)C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1.
What is the InChIKey of [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
The InChIKey is RMPCSDAYVVCFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN3O2/c1-16(2)24(30-22-12-11-18(26)14-21(22)27)25(31)32-23(15-28)17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,16,23-24,29-30H,1-2H3.
What are the key properties of [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate?
[(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate has a molecular weight of 496.38 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-anilinophenyl)-cyanomethyl] 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate is sourced from PubChem (CID 13080361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).