[(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C26H23ClF3N3O2 — CID 13080355

IUPAC[(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C26H23ClF3N3O2/c1-16(2)24(33-22-12-11-18(14-21(22)27)26(28,29)30)25(34)35-23(15-31)17-7-6-10-20(13-17)32-19-8-4-3-5-9-19/h3-14,16,23-24,32-33H,1-2H3
InChIKeyHNVBJJMPMPIHAA-UHFFFAOYSA-N
MW501.94 g/mol
LogP7.35
Rot. Bonds8

About [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

[(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 13080355) has the molecular formula C26H23ClF3N3O2 and a molecular weight of 501.94 g/mol. Its IUPAC name is [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID13080355
Molecular FormulaC26H23ClF3N3O2
Molecular Weight501.94 g/mol
Exact Mass501.14
IUPAC Name[(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C26H23ClF3N3O2/c1-16(2)24(33-22-12-11-18(14-21(22)27)26(28,29)30)25(34)35-23(15-31)17-7-6-10-20(13-17)32-19-8-4-3-5-9-19/h3-14,16,23-24,32-33H,1-2H3
InChIKeyHNVBJJMPMPIHAA-UHFFFAOYSA-N
XLogP7.35
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 57.35
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-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 13080355) is [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Nc2ccccc2)c1.
What is the InChIKey of [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is HNVBJJMPMPIHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O2/c1-16(2)24(33-22-12-11-18(14-21(22)27)26(28,29)30)25(34)35-23(15-31)17-7-6-10-20(13-17)32-19-8-4-3-5-9-19/h3-14,16,23-24,32-33H,1-2H3.
What are the key properties of [(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[(3-anilinophenyl)-cyanomethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 501.94 g/mol, XLogP of 7.35, 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-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 13080355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).