N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide

C22H25F3N2O3 — CID 108541196

IUPACN-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCc1ccc(OCC(=O)NCCNC(=O)c2ccc(F)c(F)c2F)c(C(C)(C)C)c1
InChIInChI=1S/C22H25F3N2O3/c1-13-5-8-17(15(11-13)22(2,3)4)30-12-18(28)26-9-10-27-21(29)14-6-7-16(23)20(25)19(14)24/h5-8,11H,9-10,12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyOCHWSVWPFSMKQN-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.63
Rot. Bonds7

About N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide

N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide (PubChem CID 108541196) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide
PubChem CID108541196
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC NameN-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCc1ccc(OCC(=O)NCCNC(=O)c2ccc(F)c(F)c2F)c(C(C)(C)C)c1
InChIInChI=1S/C22H25F3N2O3/c1-13-5-8-17(15(11-13)22(2,3)4)30-12-18(28)26-9-10-27-21(29)14-6-7-16(23)20(25)19(14)24/h5-8,11H,9-10,12H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyOCHWSVWPFSMKQN-UHFFFAOYSA-N
XLogP3.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541208
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2-phenoxyacetamide
CID 108541189
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 108572463
2,3,4-trifluoro-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108542900
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108540873
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 108572464
2,3,4-trifluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108542494
2-(2,4-ditert-butylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78821540
2,4-difluoro-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]benzamide
CID 108574502
methyl 2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]benzoate
CID 19169245

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide (CID 108541196) is N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide is Cc1ccc(OCC(=O)NCCNC(=O)c2ccc(F)c(F)c2F)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is OCHWSVWPFSMKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-13-5-8-17(15(11-13)22(2,3)4)30-12-18(28)26-9-10-27-21(29)14-6-7-16(23)20(25)19(14)24/h5-8,11H,9-10,12H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide?
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 422.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 108541196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).