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

C21H18ClF3N2O4 — CID 25229696

IUPAC[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(c1ccc(C2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(F)c1)N1CC(F)(F)C1
InChIInChI=1S/C21H18ClF3N2O4/c22-14-7-13(17(28)8-18(14)29)20(31)27-5-1-2-16(27)12-4-3-11(6-15(12)23)19(30)26-9-21(24,25)10-26/h3-4,6-8,16,28-29H,1-2,5,9-10H2
InChIKeyRGIPRGBPJZZFNL-UHFFFAOYSA-N
MW454.83 g/mol
LogP3.96
Rot. Bonds3

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

[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 25229696) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID25229696
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C(c1ccc(C2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(F)c1)N1CC(F)(F)C1
InChIInChI=1S/C21H18ClF3N2O4/c22-14-7-13(17(28)8-18(14)29)20(31)27-5-1-2-16(27)12-4-3-11(6-15(12)23)19(30)26-9-21(24,25)10-26/h3-4,6-8,16,28-29H,1-2,5,9-10H2
InChIKeyRGIPRGBPJZZFNL-UHFFFAOYSA-N
XLogP3.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 25229696) is [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone is O=C(c1ccc(C2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(F)c1)N1CC(F)(F)C1.
What is the InChIKey of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is RGIPRGBPJZZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c22-14-7-13(17(28)8-18(14)29)20(31)27-5-1-2-16(27)12-4-3-11(6-15(12)23)19(30)26-9-21(24,25)10-26/h3-4,6-8,16,28-29H,1-2,5,9-10H2.
What are the key properties of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 454.83 g/mol, XLogP of 3.96, 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-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 25229696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).