dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate

C20H20F3NO4 — CID 171476406

IUPACdimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate
SMILESCOC(=O)C(c1ccccc1)C(C(=O)OC)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c1-24(15-11-9-14(10-12-15)20(21,22)23)17(19(26)28-3)16(18(25)27-2)13-7-5-4-6-8-13/h4-12,16-17H,1-3H3
InChIKeyNPTHIXQUZKRYDC-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.64
Rot. Bonds6

About dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate

dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate (PubChem CID 171476406) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate
PubChem CID171476406
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Namedimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate
SMILESCOC(=O)C(c1ccccc1)C(C(=O)OC)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c1-24(15-11-9-14(10-12-15)20(21,22)23)17(19(26)28-3)16(18(25)27-2)13-7-5-4-6-8-13/h4-12,16-17H,1-3H3
InChIKeyNPTHIXQUZKRYDC-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate?
The IUPAC name of dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate (CID 171476406) is dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate.
What is the SMILES notation for dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate?
The canonical SMILES for dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate is COC(=O)C(c1ccccc1)C(C(=O)OC)N(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate?
The InChIKey is NPTHIXQUZKRYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-24(15-11-9-14(10-12-15)20(21,22)23)17(19(26)28-3)16(18(25)27-2)13-7-5-4-6-8-13/h4-12,16-17H,1-3H3.
What are the key properties of dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate?
dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate has a molecular weight of 395.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[N-methyl-4-(trifluoromethyl)anilino]-3-phenylbutanedioate is sourced from PubChem (CID 171476406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).