N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide

C36H48F4N4O4 — CID 161098228

IUPACN-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(F)c1)[C@@H](CN1CC(O)C1)C1CCCC1.CN(C(=O)c1ccc(F)c(F)c1)[C@H](CN1CC(O)C1)C1CCCC1
InChIInChI=1S/2C18H24F2N2O2/c2*1-21(18(24)13-6-7-15(19)16(20)8-13)17(12-4-2-3-5-12)11-22-9-14(23)10-22/h2*6-8,12,14,17,23H,2-5,9-11H2,1H3/t2*17-/m10/s1
InChIKeyUIBRBDRQQNSFPG-QAOGLABXSA-N
MW676.80 g/mol
LogP4.54
Rot. Bonds10

About N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide

N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide (PubChem CID 161098228) has the molecular formula C36H48F4N4O4 and a molecular weight of 676.80 g/mol. Its IUPAC name is N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
PubChem CID161098228
Molecular FormulaC36H48F4N4O4
Molecular Weight676.80 g/mol
Exact Mass676.36
IUPAC NameN-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(F)c1)[C@@H](CN1CC(O)C1)C1CCCC1.CN(C(=O)c1ccc(F)c(F)c1)[C@H](CN1CC(O)C1)C1CCCC1
InChIInChI=1S/2C18H24F2N2O2/c2*1-21(18(24)13-6-7-15(19)16(20)8-13)17(12-4-2-3-5-12)11-22-9-14(23)10-22/h2*6-8,12,14,17,23H,2-5,9-11H2,1H3/t2*17-/m10/s1
InChIKeyUIBRBDRQQNSFPG-QAOGLABXSA-N
XLogP4.54
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide?
The IUPAC name of N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide (CID 161098228) is N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide?
The canonical SMILES for N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)c(F)c1)[C@@H](CN1CC(O)C1)C1CCCC1.CN(C(=O)c1ccc(F)c(F)c1)[C@H](CN1CC(O)C1)C1CCCC1.
What is the InChIKey of N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide?
The InChIKey is UIBRBDRQQNSFPG-QAOGLABXSA-N. The full InChI is InChI=1S/2C18H24F2N2O2/c2*1-21(18(24)13-6-7-15(19)16(20)8-13)17(12-4-2-3-5-12)11-22-9-14(23)10-22/h2*6-8,12,14,17,23H,2-5,9-11H2,1H3/t2*17-/m10/s1.
What are the key properties of N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide?
N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide has a molecular weight of 676.80 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide;N-[(1S)-1-cyclopentyl-2-(3-hydroxyazetidin-1-yl)ethyl]-3,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 161098228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).