tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate

C28H25F2N3O5 — CID 86758251

IUPACtert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cc(C#N)ccc2F)cc1-c1ccccc1F
InChIInChI=1S/C28H25F2N3O5/c1-28(2,3)38-27(36)33-23-13-25(37-4)18(17-7-5-6-8-20(17)29)12-22(23)32-26(35)14-24(34)19-11-16(15-31)9-10-21(19)30/h5-13H,14H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyZSTPXOZVUFCZGM-UHFFFAOYSA-N
MW521.52 g/mol
LogP6.07
Rot. Bonds7

About tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate

tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate (PubChem CID 86758251) has the molecular formula C28H25F2N3O5 and a molecular weight of 521.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
PubChem CID86758251
Molecular FormulaC28H25F2N3O5
Molecular Weight521.52 g/mol
Exact Mass521.18
IUPAC Nametert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cc(C#N)ccc2F)cc1-c1ccccc1F
InChIInChI=1S/C28H25F2N3O5/c1-28(2,3)38-27(36)33-23-13-25(37-4)18(17-7-5-6-8-20(17)29)12-22(23)32-26(35)14-24(34)19-11-16(15-31)9-10-21(19)30/h5-13H,14H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyZSTPXOZVUFCZGM-UHFFFAOYSA-N
XLogP6.07
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate
CID 86758247
tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 86758267
tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(oxan-2-yloxymethyl)phenyl]carbamate
CID 86758265
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
CID 22448687
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-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
2-(4-cyano-2-methoxyphenoxy)-N-(2-fluorophenyl)acetamide
CID 2492568
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[4-(2-fluorophenyl)-2-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]phenyl]carbamate
CID 86588047
3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
CID 141034838
[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate (CID 86758251) is tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cc(C#N)ccc2F)cc1-c1ccccc1F.
What is the InChIKey of tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
The InChIKey is ZSTPXOZVUFCZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O5/c1-28(2,3)38-27(36)33-23-13-25(37-4)18(17-7-5-6-8-20(17)29)12-22(23)32-26(35)14-24(34)19-11-16(15-31)9-10-21(19)30/h5-13H,14H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate?
tert-butyl N-[2-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate has a molecular weight of 521.52 g/mol, XLogP of 6.07, 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-[[3-(5-cyano-2-fluorophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-methoxyphenyl]carbamate is sourced from PubChem (CID 86758251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).