(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide

C22H23ClF3N3O — CID 11959259

IUPAC(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF3N3O/c1-14(2)20(21(30)28(3)4)29(13-16-7-5-6-8-19(16)23)17-10-9-15(12-27)18(11-17)22(24,25)26/h5-11,14,20H,13H2,1-4H3/t20-/m0/s1
InChIKeyOVGFDLOZRNPMRS-FQEVSTJZSA-N
MW437.89 g/mol
LogP5.35
Rot. Bonds6

About (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide

(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide (PubChem CID 11959259) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide
PubChem CID11959259
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide
SMILESCC(C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF3N3O/c1-14(2)20(21(30)28(3)4)29(13-16-7-5-6-8-19(16)23)17-10-9-15(12-27)18(11-17)22(24,25)26/h5-11,14,20H,13H2,1-4H3/t20-/m0/s1
InChIKeyOVGFDLOZRNPMRS-FQEVSTJZSA-N
XLogP5.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide (CID 11959259) is (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide is CC(C)[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide?
The InChIKey is OVGFDLOZRNPMRS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-14(2)20(21(30)28(3)4)29(13-16-7-5-6-8-19(16)23)17-10-9-15(12-27)18(11-17)22(24,25)26/h5-11,14,20H,13H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide?
(2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide has a molecular weight of 437.89 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 11959259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).