2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide

C20H23F6N3O — CID 11960604

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide
SMILESCC(C(=O)N(C)C1CCCCC1)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H23F6N3O/c1-13(18(30)28(2)15-6-4-3-5-7-15)29(12-19(21,22)23)16-9-8-14(11-27)17(10-16)20(24,25)26/h8-10,13,15H,3-7,12H2,1-2H3
InChIKeyKRHAWZVBTSTEEY-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.13
Rot. Bonds5

About 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide (PubChem CID 11960604) has the molecular formula C20H23F6N3O and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide
PubChem CID11960604
Molecular FormulaC20H23F6N3O
Molecular Weight435.41 g/mol
Exact Mass435.17
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide
SMILESCC(C(=O)N(C)C1CCCCC1)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H23F6N3O/c1-13(18(30)28(2)15-6-4-3-5-7-15)29(12-19(21,22)23)16-9-8-14(11-27)17(10-16)20(24,25)26/h8-10,13,15H,3-7,12H2,1-2H3
InChIKeyKRHAWZVBTSTEEY-UHFFFAOYSA-N
XLogP5.13
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide (CID 11960604) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide is CC(C(=O)N(C)C1CCCCC1)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is KRHAWZVBTSTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N3O/c1-13(18(30)28(2)15-6-4-3-5-7-15)29(12-19(21,22)23)16-9-8-14(11-27)17(10-16)20(24,25)26/h8-10,13,15H,3-7,12H2,1-2H3.
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 435.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 11960604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).