[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C20H21ClF3NO4 — CID 5125210

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3NO4/c21-15-2-1-13(4-14(15)20(22,23)24)25-16(26)9-29-17(27)18-5-11-3-12(6-18)8-19(28,7-11)10-18/h1-2,4,11-12,28H,3,5-10H2,(H,25,26)
InChIKeyVJQMKGXRFZGXGE-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.17
Rot. Bonds4

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 5125210) has the molecular formula C20H21ClF3NO4 and a molecular weight of 431.84 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID5125210
Molecular FormulaC20H21ClF3NO4
Molecular Weight431.84 g/mol
Exact Mass431.11
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3NO4/c21-15-2-1-13(4-14(15)20(22,23)24)25-16(26)9-29-17(27)18-5-11-3-12(6-18)8-19(28,7-11)10-18/h1-2,4,11-12,28H,3,5-10H2,(H,25,26)
InChIKeyVJQMKGXRFZGXGE-UHFFFAOYSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 5125210) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is VJQMKGXRFZGXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO4/c21-15-2-1-13(4-14(15)20(22,23)24)25-16(26)9-29-17(27)18-5-11-3-12(6-18)8-19(28,7-11)10-18/h1-2,4,11-12,28H,3,5-10H2,(H,25,26).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 431.84 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 5125210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).