N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide

C14H18FN7O — CID 118732059

IUPACN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
SMILESN/C(CF)=N/CCC[C@H](NC(=O)c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C14H18FN7O/c15-9-12(16)17-8-4-7-11(13-19-21-22-20-13)18-14(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,17)(H,18,23)(H,19,20,21,22)/t11-/m0/s1
InChIKeyCPAOMQMCLRJCOS-NSHDSACASA-N
MW319.34 g/mol
LogP0.78
Rot. Bonds8

About N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide

N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide (PubChem CID 118732059) has the molecular formula C14H18FN7O and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
PubChem CID118732059
Molecular FormulaC14H18FN7O
Molecular Weight319.34 g/mol
Exact Mass319.16
IUPAC NameN-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
SMILESN/C(CF)=N/CCC[C@H](NC(=O)c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C14H18FN7O/c15-9-12(16)17-8-4-7-11(13-19-21-22-20-13)18-14(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,17)(H,18,23)(H,19,20,21,22)/t11-/m0/s1
InChIKeyCPAOMQMCLRJCOS-NSHDSACASA-N
XLogP0.78
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide 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 N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
The IUPAC name of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide (CID 118732059) is N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide.
What is the SMILES notation for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
The canonical SMILES for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide is N/C(CF)=N/CCC[C@H](NC(=O)c1ccccc1)c1nn[nH]n1.
What is the InChIKey of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
The InChIKey is CPAOMQMCLRJCOS-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FN7O/c15-9-12(16)17-8-4-7-11(13-19-21-22-20-13)18-14(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,17)(H,18,23)(H,19,20,21,22)/t11-/m0/s1.
What are the key properties of N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide has a molecular weight of 319.34 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(2H-tetrazol-5-yl)butyl]benzamide is sourced from PubChem (CID 118732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).