tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate

C26H24FN3O6 — CID 86588047

IUPACtert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24FN3O6/c1-26(2,3)36-25(33)29-21-12-11-16(19-9-4-5-10-20(19)27)14-22(21)28-24(32)15-23(31)17-7-6-8-18(13-17)30(34)35/h4-14H,15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyDEAZCTMCBBTQET-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.96
Rot. Bonds7

About tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate

tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate (PubChem CID 86588047) has the molecular formula C26H24FN3O6 and a molecular weight of 493.49 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
PubChem CID86588047
Molecular FormulaC26H24FN3O6
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Nametert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24FN3O6/c1-26(2,3)36-25(33)29-21-12-11-16(19-9-4-5-10-20(19)27)14-22(21)28-24(32)15-23(31)17-7-6-8-18(13-17)30(34)35/h4-14H,15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyDEAZCTMCBBTQET-UHFFFAOYSA-N
XLogP5.96
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588041
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(2-imidazol-1-yl-1,3-thiazol-4-yl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588076
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588025
tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
CID 86588044
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 86586819
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588072
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285
tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 91277684
[4-(2-fluorophenyl)-2-[[3-[3-(2-methylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224856
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate (CID 86588047) is tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate?
The InChIKey is DEAZCTMCBBTQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O6/c1-26(2,3)36-25(33)29-21-12-11-16(19-9-4-5-10-20(19)27)14-22(21)28-24(32)15-23(31)17-7-6-8-18(13-17)30(34)35/h4-14H,15H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate?
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate has a molecular weight of 493.49 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86588047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).