tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

C28H26FN5O4 — CID 86588025

IUPACtert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C28H26FN5O4/c1-28(2,3)38-27(37)33-23-12-9-19(18-7-10-21(29)11-8-18)14-24(23)32-26(36)15-25(35)20-5-4-6-22(13-20)34-17-30-16-31-34/h4-14,16-17H,15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFXKOYXHFEBLAIL-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (PubChem CID 86588025) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
PubChem CID86588025
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C28H26FN5O4/c1-28(2,3)38-27(37)33-23-12-9-19(18-7-10-21(29)11-8-18)14-24(23)32-26(36)15-25(35)20-5-4-6-22(13-20)34-17-30-16-31-34/h4-14,16-17H,15H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyFXKOYXHFEBLAIL-UHFFFAOYSA-N
XLogP5.63
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86588041
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-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588072
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548794
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588047
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
CID 86589489
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate
CID 86758241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (CID 86588025) is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2cncn2)c1.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
The InChIKey is FXKOYXHFEBLAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-28(2,3)38-27(37)33-23-12-9-19(18-7-10-21(29)11-8-18)14-24(23)32-26(36)15-25(35)20-5-4-6-22(13-20)34-17-30-16-31-34/h4-14,16-17H,15H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate has a molecular weight of 515.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86588025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).