N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide

C21H22F3N5O3 — CID 121262754

IUPACN-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
SMILESCc1cc(F)c(F)c(OCC(=O)[C@H](CCCCN)NC(=O)c2cccc(N=[N+]=[N-])c2)c1F
InChIInChI=1S/C21H22F3N5O3/c1-12-9-15(22)19(24)20(18(12)23)32-11-17(30)16(7-2-3-8-25)27-21(31)13-5-4-6-14(10-13)28-29-26/h4-6,9-10,16H,2-3,7-8,11,25H2,1H3,(H,27,31)/t16-/m0/s1
InChIKeyDGUCBBSYEANYDN-INIZCTEOSA-N
MW449.43 g/mol
LogP4.23
Rot. Bonds11

About N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide

N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide (PubChem CID 121262754) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
PubChem CID121262754
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC NameN-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
SMILESCc1cc(F)c(F)c(OCC(=O)[C@H](CCCCN)NC(=O)c2cccc(N=[N+]=[N-])c2)c1F
InChIInChI=1S/C21H22F3N5O3/c1-12-9-15(22)19(24)20(18(12)23)32-11-17(30)16(7-2-3-8-25)27-21(31)13-5-4-6-14(10-13)28-29-26/h4-6,9-10,16H,2-3,7-8,11,25H2,1H3,(H,27,31)/t16-/m0/s1
InChIKeyDGUCBBSYEANYDN-INIZCTEOSA-N
XLogP4.23
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide 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-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide?
The IUPAC name of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide (CID 121262754) is N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide.
What is the SMILES notation for N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide?
The canonical SMILES for N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide is Cc1cc(F)c(F)c(OCC(=O)[C@H](CCCCN)NC(=O)c2cccc(N=[N+]=[N-])c2)c1F.
What is the InChIKey of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide?
The InChIKey is DGUCBBSYEANYDN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-9-15(22)19(24)20(18(12)23)32-11-17(30)16(7-2-3-8-25)27-21(31)13-5-4-6-14(10-13)28-29-26/h4-6,9-10,16H,2-3,7-8,11,25H2,1H3,(H,27,31)/t16-/m0/s1.
What are the key properties of N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide?
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide has a molecular weight of 449.43 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide is sourced from PubChem (CID 121262754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).