[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone

C22H22ClFN2O4 — CID 44590202

IUPAC[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)C2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C22H22ClFN2O4/c1-12-7-13(21(29)25-10-14(24)11-25)4-5-15(12)18-3-2-6-26(18)22(30)16-8-17(23)20(28)9-19(16)27/h4-5,7-9,14,18,27-28H,2-3,6,10-11H2,1H3
InChIKeyORLLMVOKMXHFRX-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.83
Rot. Bonds3

About [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone

[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 44590202) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone
PubChem CID44590202
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)C2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C22H22ClFN2O4/c1-12-7-13(21(29)25-10-14(24)11-25)4-5-15(12)18-3-2-6-26(18)22(30)16-8-17(23)20(28)9-19(16)27/h4-5,7-9,14,18,27-28H,2-3,6,10-11H2,1H3
InChIKeyORLLMVOKMXHFRX-UHFFFAOYSA-N
XLogP3.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone (CID 44590202) is [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone is Cc1cc(C(=O)N2CC(F)C2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O.
What is the InChIKey of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone?
The InChIKey is ORLLMVOKMXHFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-12-7-13(21(29)25-10-14(24)11-25)4-5-15(12)18-3-2-6-26(18)22(30)16-8-17(23)20(28)9-19(16)27/h4-5,7-9,14,18,27-28H,2-3,6,10-11H2,1H3.
What are the key properties of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone?
[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 432.88 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 44590202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).