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

C22H21ClF2N2O4 — CID 44590203

IUPAC[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)(F)C2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3
InChIKeyQUODKSAJAYXMND-UHFFFAOYSA-N
MW450.87 g/mol
LogP4.13
Rot. Bonds3

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

[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 44590203) has the molecular formula C22H21ClF2N2O4 and a molecular weight of 450.87 g/mol. Its IUPAC name is [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID44590203
Molecular FormulaC22H21ClF2N2O4
Molecular Weight450.87 g/mol
Exact Mass450.12
IUPAC Name[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CC(F)(F)C2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3
InChIKeyQUODKSAJAYXMND-UHFFFAOYSA-N
XLogP4.13
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 54.13
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-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 44590203) is [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone is Cc1cc(C(=O)N2CC(F)(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]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is QUODKSAJAYXMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4/c1-12-7-13(20(30)26-10-22(24,25)11-26)4-5-14(12)17-3-2-6-27(17)21(31)15-8-16(23)19(29)9-18(15)28/h4-5,7-9,17,28-29H,2-3,6,10-11H2,1H3.
What are the key properties of [4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 450.87 g/mol, XLogP of 4.13, 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]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 44590203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).