2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide

C22H29F6N3O — CID 11960807

IUPAC2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide
SMILESCCC(C(=O)N(CC(C)C)CC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H29F6N3O/c1-6-19(20(32)30(11-14(2)3)12-15(4)5)31(13-21(23,24)25)17-8-7-16(10-29)18(9-17)22(26,27)28/h7-9,14-15,19H,6,11-13H2,1-5H3
InChIKeyDJXPXBCGMPCQCZ-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.86
Rot. Bonds9

About 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide

2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide (PubChem CID 11960807) has the molecular formula C22H29F6N3O and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide
PubChem CID11960807
Molecular FormulaC22H29F6N3O
Molecular Weight465.48 g/mol
Exact Mass465.22
IUPAC Name2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide
SMILESCCC(C(=O)N(CC(C)C)CC(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H29F6N3O/c1-6-19(20(32)30(11-14(2)3)12-15(4)5)31(13-21(23,24)25)17-8-7-16(10-29)18(9-17)22(26,27)28/h7-9,14-15,19H,6,11-13H2,1-5H3
InChIKeyDJXPXBCGMPCQCZ-UHFFFAOYSA-N
XLogP5.86
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.86
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,N-bis(2-methylpropyl)butanamide?
The IUPAC name of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide (CID 11960807) is 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide?
The canonical SMILES for 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide is CCC(C(=O)N(CC(C)C)CC(C)C)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,N-bis(2-methylpropyl)butanamide?
The InChIKey is DJXPXBCGMPCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F6N3O/c1-6-19(20(32)30(11-14(2)3)12-15(4)5)31(13-21(23,24)25)17-8-7-16(10-29)18(9-17)22(26,27)28/h7-9,14-15,19H,6,11-13H2,1-5H3.
What are the key properties of 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide?
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N,N-bis(2-methylpropyl)butanamide has a molecular weight of 465.48 g/mol, XLogP of 5.86, 9 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,N-bis(2-methylpropyl)butanamide is sourced from PubChem (CID 11960807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).