tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate

C22H22F3N3O4 — CID 56571412

IUPACtert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H22F3N3O4/c1-22(2,3)32-21(31)27-17-5-4-13(23)10-18(17)26-20(30)12-6-19(29)28(11-12)16-8-14(24)7-15(25)9-16/h4-5,7-10,12H,6,11H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyWFEJRCODNJDBNH-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate

tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate (PubChem CID 56571412) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate
PubChem CID56571412
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Nametert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H22F3N3O4/c1-22(2,3)32-21(31)27-17-5-4-13(23)10-18(17)26-20(30)12-6-19(29)28(11-12)16-8-14(24)7-15(25)9-16/h4-5,7-10,12H,6,11H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyWFEJRCODNJDBNH-UHFFFAOYSA-N
XLogP4.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate with MolForge

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Related Compounds

N-(2,5-difluorophenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55576754
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2883840
(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 52528075
N-(2,4-dimethoxyphenyl)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113190182
(3R)-N-(5-fluoro-2-methylphenyl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39977521
1-(3,4-dimethoxyphenyl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134060422
(3S)-N-(5-tert-butyl-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7278884
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
methyl 2-[[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113190189
N-tert-butyl-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46705199
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
(3R)-N-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7258686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate (CID 56571412) is tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate?
The InChIKey is WFEJRCODNJDBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-22(2,3)32-21(31)27-17-5-4-13(23)10-18(17)26-20(30)12-6-19(29)28(11-12)16-8-14(24)7-15(25)9-16/h4-5,7-10,12H,6,11H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate?
tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate has a molecular weight of 449.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 56571412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).