[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate

C23H20ClF4NO5 — CID 129315146

IUPAC[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)C1CCCN1)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C23H20ClF4NO5/c24-14-7-15(9-16(8-14)34-23(26,27)28)32-11-13-6-19(25)18(10-17(13)12-3-4-12)21(30)33-22(31)20-2-1-5-29-20/h6-10,12,20,29H,1-5,11H2
InChIKeyMQPSHHPSJFEXJW-UHFFFAOYSA-N
MW501.86 g/mol
LogP5.27
Rot. Bonds7

About [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate

[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate (PubChem CID 129315146) has the molecular formula C23H20ClF4NO5 and a molecular weight of 501.86 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
PubChem CID129315146
Molecular FormulaC23H20ClF4NO5
Molecular Weight501.86 g/mol
Exact Mass501.10
IUPAC Name[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)C1CCCN1)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C23H20ClF4NO5/c24-14-7-15(9-16(8-14)34-23(26,27)28)32-11-13-6-19(25)18(10-17(13)12-3-4-12)21(30)33-22(31)20-2-1-5-29-20/h6-10,12,20,29H,1-5,11H2
InChIKeyMQPSHHPSJFEXJW-UHFFFAOYSA-N
XLogP5.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.86
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
cyclopentyl-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorophenyl]methanone
CID 126636594
4-[[(5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoic acid
CID 144850034
1-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-4-oxoazetidine-2-carboxylic acid
CID 144996074
tert-butyl 4-[[[(3S,5S)-5-[3-chloro-5-(trifluoromethoxy)phenoxy]heptan-3-yl]-methylamino]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 144850557
acetylene;3-chloro-5-(trifluoromethoxy)phenol;[5-cyclopropyl-2-fluoro-4-[[methyl(pentyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone;ethane
CID 144996215
(2S)-1-[4-[[(1S,5R)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653686
4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118353624
4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide
CID 144721598
(4S,5R)-3-[5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 118653976
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate (CID 129315146) is [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate is O=C(OC(=O)C1CCCN1)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate?
The InChIKey is MQPSHHPSJFEXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4NO5/c24-14-7-15(9-16(8-14)34-23(26,27)28)32-11-13-6-19(25)18(10-17(13)12-3-4-12)21(30)33-22(31)20-2-1-5-29-20/h6-10,12,20,29H,1-5,11H2.
What are the key properties of [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate?
[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate has a molecular weight of 501.86 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl] pyrrolidine-2-carboxylate is sourced from PubChem (CID 129315146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).