(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide

C17H20F3N3O — CID 68583815

IUPAC(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O/c1-11(16(24)22(2)3)23(10-12-4-5-12)14-7-6-13(9-21)15(8-14)17(18,19)20/h6-8,11-12H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyPQQFOHRTQZXRPI-NSHDSACASA-N
MW339.36 g/mol
LogP3.27
Rot. Bonds5

About (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide

(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (PubChem CID 68583815) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
PubChem CID68583815
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESC[C@@H](C(=O)N(C)C)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O/c1-11(16(24)22(2)3)23(10-12-4-5-12)14-7-6-13(9-21)15(8-14)17(18,19)20/h6-8,11-12H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyPQQFOHRTQZXRPI-NSHDSACASA-N
XLogP3.27
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (CID 68583815) is (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is C[C@@H](C(=O)N(C)C)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The InChIKey is PQQFOHRTQZXRPI-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-11(16(24)22(2)3)23(10-12-4-5-12)14-7-6-13(9-21)15(8-14)17(18,19)20/h6-8,11-12H,4-5,10H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide has a molecular weight of 339.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 68583815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).