4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C28H28F2N2O4S — CID 118120513

IUPAC4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C28H28F2N2O4S/c1-37(34,35)31-27(33)23-14-22(19-12-13-19)25(15-24(23)29)36-18-28(30)16-32(17-28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,14-15,19,26H,12-13,16-18H2,1H3,(H,31,33)
InChIKeyLGOHKZMXBAADMN-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.58
Rot. Bonds9

About 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120513) has the molecular formula C28H28F2N2O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118120513
Molecular FormulaC28H28F2N2O4S
Molecular Weight526.61 g/mol
Exact Mass526.17
IUPAC Name4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C28H28F2N2O4S/c1-37(34,35)31-27(33)23-14-22(19-12-13-19)25(15-24(23)29)36-18-28(30)16-32(17-28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,14-15,19,26H,12-13,16-18H2,1H3,(H,31,33)
InChIKeyLGOHKZMXBAADMN-UHFFFAOYSA-N
XLogP4.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118120513) is 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is LGOHKZMXBAADMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4S/c1-37(34,35)31-27(33)23-14-22(19-12-13-19)25(15-24(23)29)36-18-28(30)16-32(17-28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,14-15,19,26H,12-13,16-18H2,1H3,(H,31,33).
What are the key properties of 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 526.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).