(2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide

C24H28F3N3O — CID 11959263

IUPAC(2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
SMILESCC[C@H](C)C(C(=O)N(C)C)N(c1ccc(C#N)c(C(F)(F)F)c1)C(C)c1ccccc1
InChIInChI=1S/C24H28F3N3O/c1-6-16(2)22(23(31)29(4)5)30(17(3)18-10-8-7-9-11-18)20-13-12-19(15-28)21(14-20)24(25,26)27/h7-14,16-17,22H,6H2,1-5H3/t16-,17?,22?/m0/s1
InChIKeyXTOPTSHTRQYAKL-YPHUNTSASA-N
MW431.50 g/mol
LogP5.65
Rot. Bonds7

About (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide

(2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide (PubChem CID 11959263) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
PubChem CID11959263
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name(2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
SMILESCC[C@H](C)C(C(=O)N(C)C)N(c1ccc(C#N)c(C(F)(F)F)c1)C(C)c1ccccc1
InChIInChI=1S/C24H28F3N3O/c1-6-16(2)22(23(31)29(4)5)30(17(3)18-10-8-7-9-11-18)20-13-12-19(15-28)21(14-20)24(25,26)27/h7-14,16-17,22H,6H2,1-5H3/t16-,17?,22?/m0/s1
InChIKeyXTOPTSHTRQYAKL-YPHUNTSASA-N
XLogP5.65
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
The IUPAC name of (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide (CID 11959263) is (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide.
What is the SMILES notation for (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
The canonical SMILES for (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide is CC[C@H](C)C(C(=O)N(C)C)N(c1ccc(C#N)c(C(F)(F)F)c1)C(C)c1ccccc1.
What is the InChIKey of (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
The InChIKey is XTOPTSHTRQYAKL-YPHUNTSASA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-6-16(2)22(23(31)29(4)5)30(17(3)18-10-8-7-9-11-18)20-13-12-19(15-28)21(14-20)24(25,26)27/h7-14,16-17,22H,6H2,1-5H3/t16-,17?,22?/m0/s1.
What are the key properties of (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
(2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide has a molecular weight of 431.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-cyano-N-(1-phenylethyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide is sourced from PubChem (CID 11959263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).