(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide

C20H26F3N3O — CID 11959231

IUPAC(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
SMILESC=C(C)CN(c1ccc(C#N)c(C(F)(F)F)c1)[C@H](C(=O)N(C)C)[C@@H](C)CC
InChIInChI=1S/C20H26F3N3O/c1-7-14(4)18(19(27)25(5)6)26(12-13(2)3)16-9-8-15(11-24)17(10-16)20(21,22)23/h8-10,14,18H,2,7,12H2,1,3-6H3/t14-,18-/m0/s1
InChIKeyUHXLJJZJDOSXQK-KSSFIOAISA-N
MW381.44 g/mol
LogP4.46
Rot. Bonds7

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

(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide (PubChem CID 11959231) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
PubChem CID11959231
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
SMILESC=C(C)CN(c1ccc(C#N)c(C(F)(F)F)c1)[C@H](C(=O)N(C)C)[C@@H](C)CC
InChIInChI=1S/C20H26F3N3O/c1-7-14(4)18(19(27)25(5)6)26(12-13(2)3)16-9-8-15(11-24)17(10-16)20(21,22)23/h8-10,14,18H,2,7,12H2,1,3-6H3/t14-,18-/m0/s1
InChIKeyUHXLJJZJDOSXQK-KSSFIOAISA-N
XLogP4.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
CID 163519286
2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 59776790
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960181
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-N,N-dimethylpropanamide
CID 87696705
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
CID 87746078
2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960002
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
2-[4-cyano-N-(furan-2-ylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 11959900

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
The IUPAC name of (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide (CID 11959231) is (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide.
What is the SMILES notation for (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
The canonical SMILES for (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide is C=C(C)CN(c1ccc(C#N)c(C(F)(F)F)c1)[C@H](C(=O)N(C)C)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
The InChIKey is UHXLJJZJDOSXQK-KSSFIOAISA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-7-14(4)18(19(27)25(5)6)26(12-13(2)3)16-9-8-15(11-24)17(10-16)20(21,22)23/h8-10,14,18H,2,7,12H2,1,3-6H3/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide?
(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide has a molecular weight of 381.44 g/mol, XLogP of 4.46, 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-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide is sourced from PubChem (CID 11959231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).