tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate

C23H25F3N2O5 — CID 144977386

IUPACtert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
SMILESCOc1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(C)cc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H25F3N2O5/c1-13-9-17(28-21(31)33-22(2,3)4)18(11-16(13)23(24,25)26)27-20(30)12-19(29)14-7-6-8-15(10-14)32-5/h6-11H,12H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyCPVJKFJVZVLGFL-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 144977386) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
PubChem CID144977386
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Nametert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
SMILESCOc1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(C)cc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H25F3N2O5/c1-13-9-17(28-21(31)33-22(2,3)4)18(11-16(13)23(24,25)26)27-20(30)12-19(29)14-7-6-8-15(10-14)32-5/h6-11H,12H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyCPVJKFJVZVLGFL-UHFFFAOYSA-N
XLogP5.58
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
[5-methyl-2-[[3-oxo-3-(3-phenoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577328
tert-butyl N-[2-[[3-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 118586678
tert-butyl N-[2-[[3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589313
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589449
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-propoxy-4-(trifluoromethyl)phenyl]carbamate
CID 86589383
tert-butyl N-[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]carbamate
CID 86589507
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86586917
tert-butyl N-[5-ethoxy-2-[[3-[3-(6-ethyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate (CID 144977386) is tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate is COc1cccc(C(=O)CC(=O)Nc2cc(C(F)(F)F)c(C)cc2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is CPVJKFJVZVLGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-13-9-17(28-21(31)33-22(2,3)4)18(11-16(13)23(24,25)26)27-20(30)12-19(29)14-7-6-8-15(10-14)32-5/h6-11H,12H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 466.46 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 144977386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).