tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate

C20H20F3N3O4 — CID 108917393

IUPACtert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3N3O4/c1-20(2,3)30-19(29)24-10-15(27)25-13-6-4-5-7-14(13)26-18(28)11-8-9-12(21)17(23)16(11)22/h4-9H,10H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyRNERRHHBIGWTPN-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate (PubChem CID 108917393) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate
PubChem CID108917393
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Nametert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3N3O4/c1-20(2,3)30-19(29)24-10-15(27)25-13-6-4-5-7-14(13)26-18(28)11-8-9-12(21)17(23)16(11)22/h4-9H,10H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyRNERRHHBIGWTPN-UHFFFAOYSA-N
XLogP3.82
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate 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

tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328
tert-butyl N-[2-[2-[(3-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917313
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
tert-butyl N-[2-oxo-2-[2-(4-phenoxybutanoylamino)anilino]ethyl]carbamate
CID 108917353
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
tert-butyl N-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)anilino]ethyl]carbamate
CID 60596060
tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917443
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate (CID 108917393) is tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1NC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate?
The InChIKey is RNERRHHBIGWTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-20(2,3)30-19(29)24-10-15(27)25-13-6-4-5-7-14(13)26-18(28)11-8-9-12(21)17(23)16(11)22/h4-9H,10H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate has a molecular weight of 423.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[2-[(2,3,4-trifluorobenzoyl)amino]anilino]ethyl]carbamate is sourced from PubChem (CID 108917393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).