1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide

C21H24F2N5O+ — CID 123813334

IUPAC1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
SMILESN#CCC1([N+]2=C(Nc3ccc(F)cc3)C(C(N)=O)=C2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C21H23F2N5O/c22-14-1-3-16(4-2-14)26-20-18(19(25)29)13-28(20)21(9-10-24)7-5-17(6-8-21)27-11-15(23)12-27/h1-4,13,15,17H,5-9,11-12H2,(H2,25,29)/p+1
InChIKeyYUZYDBZAONMDCP-UHFFFAOYSA-O
MW400.45 g/mol
LogP2.28
Rot. Bonds5

About 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide

1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide (PubChem CID 123813334) has the molecular formula C21H24F2N5O+ and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
PubChem CID123813334
Molecular FormulaC21H24F2N5O+
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
SMILESN#CCC1([N+]2=C(Nc3ccc(F)cc3)C(C(N)=O)=C2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C21H23F2N5O/c22-14-1-3-16(4-2-14)26-20-18(19(25)29)13-28(20)21(9-10-24)7-5-17(6-8-21)27-11-15(23)12-27/h1-4,13,15,17H,5-9,11-12H2,(H2,25,29)/p+1
InChIKeyYUZYDBZAONMDCP-UHFFFAOYSA-O
XLogP2.28
TPSA85.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide (CID 123813334) is 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide is N#CCC1([N+]2=C(Nc3ccc(F)cc3)C(C(N)=O)=C2)CCC(N2CC(F)C2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
The InChIKey is YUZYDBZAONMDCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F2N5O/c22-14-1-3-16(4-2-14)26-20-18(19(25)29)13-28(20)21(9-10-24)7-5-17(6-8-21)27-11-15(23)12-27/h1-4,13,15,17H,5-9,11-12H2,(H2,25,29)/p+1.
What are the key properties of 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide is sourced from PubChem (CID 123813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).