3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid

C20H18F2N2O4 — CID 119259430

IUPAC3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18F2N2O4/c1-12-6-7-13(18(26)24-9-8-20(22,11-24)19(27)28)10-16(12)23-17(25)14-4-2-3-5-15(14)21/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,27,28)
InChIKeyIAKXMNLCBWELKL-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.03
Rot. Bonds4

About 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259430) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119259430
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18F2N2O4/c1-12-6-7-13(18(26)24-9-8-20(22,11-24)19(27)28)10-16(12)23-17(25)14-4-2-3-5-15(14)21/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,27,28)
InChIKeyIAKXMNLCBWELKL-UHFFFAOYSA-N
XLogP3.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115383
2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 56543165
1-(3-benzamido-4-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251150
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
2-fluoro-N-[2-methyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 39290700
3-[(2-fluorobenzoyl)amino]-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methylbenzamide
CID 172670156
N-[5-[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 172657453
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056
methyl 1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2,3-dihydroindole-5-carboxylate
CID 78873448
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
N-(3-chloro-2-methylphenyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 38953535

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid (CID 119259430) is 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IAKXMNLCBWELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-12-6-7-13(18(26)24-9-8-20(22,11-24)19(27)28)10-16(12)23-17(25)14-4-2-3-5-15(14)21/h2-7,10H,8-9,11H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 388.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).