tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate

C26H24F3NO4 — CID 505562

IUPACtert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO4/c1-25(2,3)34-24(33)22(31)15-23(32)30(21-10-6-9-20(14-21)26(27,28)29)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3
InChIKeyYEOOSVGYGQNXCI-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505562) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate
PubChem CID505562
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO4/c1-25(2,3)34-24(33)22(31)15-23(32)30(21-10-6-9-20(14-21)26(27,28)29)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3
InChIKeyYEOOSVGYGQNXCI-UHFFFAOYSA-N
XLogP5.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
4,4,4-trifluoro-N-naphthalen-1-yl-3-oxo-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 10321654
N-naphthalen-1-yl-3-oxo-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 44330652
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
Tert-butyl 4-[(3-fluorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505555
Tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505584
tert-butyl 4-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 6478559
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate (CID 505562) is tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is YEOOSVGYGQNXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-25(2,3)34-24(33)22(31)15-23(32)30(21-10-6-9-20(14-21)26(27,28)29)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 471.48 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).