2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate

C19H19F3N5O3+ — CID 123365815

IUPAC2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#CC1CN(C(=O)OCC(F)F)CCC1[N+]1=C(Nc2ccc(F)cc2)C(C(N)=O)=C1
InChIInChI=1S/C19H18F3N5O3/c20-12-1-3-13(4-2-12)25-18-14(17(24)28)9-27(18)15-5-6-26(8-11(15)7-23)19(29)30-10-16(21)22/h1-4,9,11,15-16H,5-6,8,10H2,(H2,24,28)/p+1
InChIKeyWROVLDJGCNYUME-UHFFFAOYSA-O
MW422.39 g/mol
LogP1.65
Rot. Bonds5

About 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate

2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate (PubChem CID 123365815) has the molecular formula C19H19F3N5O3+ and a molecular weight of 422.39 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
PubChem CID123365815
Molecular FormulaC19H19F3N5O3+
Molecular Weight422.39 g/mol
Exact Mass422.14
IUPAC Name2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#CC1CN(C(=O)OCC(F)F)CCC1[N+]1=C(Nc2ccc(F)cc2)C(C(N)=O)=C1
InChIInChI=1S/C19H18F3N5O3/c20-12-1-3-13(4-2-12)25-18-14(17(24)28)9-27(18)15-5-6-26(8-11(15)7-23)19(29)30-10-16(21)22/h1-4,9,11,15-16H,5-6,8,10H2,(H2,24,28)/p+1
InChIKeyWROVLDJGCNYUME-UHFFFAOYSA-O
XLogP1.65
TPSA111.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate (CID 123365815) is 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate is N#CC1CN(C(=O)OCC(F)F)CCC1[N+]1=C(Nc2ccc(F)cc2)C(C(N)=O)=C1.
What is the InChIKey of 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is WROVLDJGCNYUME-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F3N5O3/c20-12-1-3-13(4-2-12)25-18-14(17(24)28)9-27(18)15-5-6-26(8-11(15)7-23)19(29)30-10-16(21)22/h1-4,9,11,15-16H,5-6,8,10H2,(H2,24,28)/p+1.
What are the key properties of 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate?
2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 123365815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).