4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid

C29H21F3N2O5 — CID 11504738

IUPAC4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCc1c(NC(=O)COc2ccc(F)cc2C(=O)c2cc(F)cc(C#N)c2)ccc(C#CC(C)(C)C(=O)O)c1F
InChIInChI=1S/C29H21F3N2O5/c1-16-23(6-4-18(26(16)32)8-9-29(2,3)28(37)38)34-25(35)15-39-24-7-5-20(30)13-22(24)27(36)19-10-17(14-33)11-21(31)12-19/h4-7,10-13H,15H2,1-3H3,(H,34,35)(H,37,38)
InChIKeyDBRNUTWCRZBXMF-UHFFFAOYSA-N
MW534.49 g/mol
LogP4.99
Rot. Bonds7

About 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid

4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 11504738) has the molecular formula C29H21F3N2O5 and a molecular weight of 534.49 g/mol. Its IUPAC name is 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid
PubChem CID11504738
Molecular FormulaC29H21F3N2O5
Molecular Weight534.49 g/mol
Exact Mass534.14
IUPAC Name4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCc1c(NC(=O)COc2ccc(F)cc2C(=O)c2cc(F)cc(C#N)c2)ccc(C#CC(C)(C)C(=O)O)c1F
InChIInChI=1S/C29H21F3N2O5/c1-16-23(6-4-18(26(16)32)8-9-29(2,3)28(37)38)34-25(35)15-39-24-7-5-20(30)13-22(24)27(36)19-10-17(14-33)11-21(31)12-19/h4-7,10-13H,15H2,1-3H3,(H,34,35)(H,37,38)
InChIKeyDBRNUTWCRZBXMF-UHFFFAOYSA-N
XLogP4.99
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluorophenyl]-N-hydroxy-2,2-dimethylbut-3-ynamide
CID 11721494
4-[4-[[2-(2-benzoylphenoxy)acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid
CID 66999408
4-[3-chloro-4-[[2-[4-chloro-2-(3-fluoro-5-methylbenzoyl)phenoxy]acetyl]amino]phenyl]-2,2-dimethyl-N-morpholin-4-ylbut-3-ynamide
CID 58618197
N-(3-cyanophenyl)-2-(4-fluoro-2-propanoylphenoxy)acetamide
CID 4785278
2-(4-cyanophenoxy)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961641
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 23596871
2-(4-cyano-2-ethoxyphenoxy)-N-(2,5-difluorophenyl)acetamide
CID 7992848
N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
(1E)-N-[4-[[2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanimidate
CID 23596848
2-(2-acetyl-4-fluorophenoxy)-N-(4-iodo-2-methylphenyl)acetamide
CID 112774643
N-(2-cyano-4-nitrophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7846258

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid?
The IUPAC name of 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid (CID 11504738) is 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid.
What is the SMILES notation for 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid?
The canonical SMILES for 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid is Cc1c(NC(=O)COc2ccc(F)cc2C(=O)c2cc(F)cc(C#N)c2)ccc(C#CC(C)(C)C(=O)O)c1F.
What is the InChIKey of 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid?
The InChIKey is DBRNUTWCRZBXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O5/c1-16-23(6-4-18(26(16)32)8-9-29(2,3)28(37)38)34-25(35)15-39-24-7-5-20(30)13-22(24)27(36)19-10-17(14-33)11-21(31)12-19/h4-7,10-13H,15H2,1-3H3,(H,34,35)(H,37,38).
What are the key properties of 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid?
4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 534.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-(3-cyano-5-fluorobenzoyl)-4-fluorophenoxy]acetyl]amino]-2-fluoro-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 11504738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).