[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

C20H21ClF3NO3 — CID 2417729

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H21ClF3NO3/c21-19-8-12-5-13(9-19)7-18(6-12,11-19)17(27)28-10-16(26)25-15-4-2-1-3-14(15)20(22,23)24/h1-4,12-13H,5-11H2,(H,25,26)/t12-,13+,18?,19?
InChIKeyUGIJGMXEOBPKNS-NFAYLAGKSA-N
MW415.84 g/mol
LogP4.76
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2417729) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2417729
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H21ClF3NO3/c21-19-8-12-5-13(9-19)7-18(6-12,11-19)17(27)28-10-16(26)25-15-4-2-1-3-14(15)20(22,23)24/h1-4,12-13H,5-11H2,(H,25,26)/t12-,13+,18?,19?
InChIKeyUGIJGMXEOBPKNS-NFAYLAGKSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-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

Related Compounds

(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2379220
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-(3-Fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2385792
[2-(3-Chloro-2-methylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4854056
2-(5-Chloro-2-methylanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5107042
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16287645
[2-(2-Methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2426967
[2-(2,5-Difluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3277490

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2417729) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is UGIJGMXEOBPKNS-NFAYLAGKSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c21-19-8-12-5-13(9-19)7-18(6-12,11-19)17(27)28-10-16(26)25-15-4-2-1-3-14(15)20(22,23)24/h1-4,12-13H,5-11H2,(H,25,26)/t12-,13+,18?,19?.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 415.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2417729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).