tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate

C30H28FN3O5 — CID 91277684

IUPACtert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cccc(-c4ccc(F)cc4)c3NC(=O)OC(C)(C)C)c2)on1
InChIInChI=1S/C30H28FN3O5/c1-18-15-26(39-34-18)21-8-5-7-20(16-21)25(35)17-27(36)32-24-10-6-9-23(19-11-13-22(31)14-12-19)28(24)33-29(37)38-30(2,3)4/h5-16H,17H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyHJKFQCAMBYWTSQ-UHFFFAOYSA-N
MW529.57 g/mol
LogP7.01
Rot. Bonds7

About tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate

tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate (PubChem CID 91277684) has the molecular formula C30H28FN3O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
PubChem CID91277684
Molecular FormulaC30H28FN3O5
Molecular Weight529.57 g/mol
Exact Mass529.20
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cccc(-c4ccc(F)cc4)c3NC(=O)OC(C)(C)C)c2)on1
InChIInChI=1S/C30H28FN3O5/c1-18-15-26(39-34-18)21-8-5-7-20(16-21)25(35)17-27(36)32-24-10-6-9-23(19-11-13-22(31)14-12-19)28(24)33-29(37)38-30(2,3)4/h5-16H,17H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyHJKFQCAMBYWTSQ-UHFFFAOYSA-N
XLogP7.01
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 160577467
[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
CID 18613368
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588047
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-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86589345
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588041
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
tert-butyl N-[4-chloro-5-(dimethylamino)-2-[[3-[2-(3-methyl-1,2-oxazol-5-yl)-4-pyridinyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86586807
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588025
[2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate (CID 91277684) is tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cccc(-c4ccc(F)cc4)c3NC(=O)OC(C)(C)C)c2)on1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?
The InChIKey is HJKFQCAMBYWTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O5/c1-18-15-26(39-34-18)21-8-5-7-20(16-21)25(35)17-27(36)32-24-10-6-9-23(19-11-13-22(31)14-12-19)28(24)33-29(37)38-30(2,3)4/h5-16H,17H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate has a molecular weight of 529.57 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 91277684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).