tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate

C27H23F6NO4 — CID 505590

IUPACtert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6NO4/c1-25(2,3)38-24(37)22(35)14-23(36)34(15-16-8-9-17-6-4-5-7-18(17)10-16)21-12-19(26(28,29)30)11-20(13-21)27(31,32)33/h4-13H,14-15H2,1-3H3
InChIKeyLJVSJWNFLVTBES-UHFFFAOYSA-N
MW539.47 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505590) has the molecular formula C27H23F6NO4 and a molecular weight of 539.47 g/mol. Its IUPAC name is tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate
PubChem CID505590
Molecular FormulaC27H23F6NO4
Molecular Weight539.47 g/mol
Exact Mass539.15
IUPAC Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F6NO4/c1-25(2,3)38-24(37)22(35)14-23(36)34(15-16-8-9-17-6-4-5-7-18(17)10-16)21-12-19(26(28,29)30)11-20(13-21)27(31,32)33/h4-13H,14-15H2,1-3H3
InChIKeyLJVSJWNFLVTBES-UHFFFAOYSA-N
XLogP6.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.71
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'}

Analyze tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate with MolForge

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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
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
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-[[(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)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate (CID 505590) is tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is LJVSJWNFLVTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO4/c1-25(2,3)38-24(37)22(35)14-23(36)34(15-16-8-9-17-6-4-5-7-18(17)10-16)21-12-19(26(28,29)30)11-20(13-21)27(31,32)33/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 539.47 g/mol, XLogP of 6.71, 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)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).