[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

C26H28F3NO4 — CID 26918170

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H28F3NO4/c1-15(25-11-16-7-17(12-25)9-18(8-16)13-25)30-23(31)14-33-24(32)22-6-5-21(34-22)19-3-2-4-20(10-19)26(27,28)29/h2-6,10,15-18H,7-9,11-14H2,1H3,(H,30,31)/t15-,16?,17?,18?,25?/m0/s1
InChIKeyUETTVUWTCYILAO-SBNSQYLKSA-N
MW475.51 g/mol
LogP5.84
Rot. Bonds6

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 26918170) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID26918170
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H28F3NO4/c1-15(25-11-16-7-17(12-25)9-18(8-16)13-25)30-23(31)14-33-24(32)22-6-5-21(34-22)19-3-2-4-20(10-19)26(27,28)29/h2-6,10,15-18H,7-9,11-14H2,1H3,(H,30,31)/t15-,16?,17?,18?,25?/m0/s1
InChIKeyUETTVUWTCYILAO-SBNSQYLKSA-N
XLogP5.84
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 2661393
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 7755156
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42975524
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 26918170) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is UETTVUWTCYILAO-SBNSQYLKSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-15(25-11-16-7-17(12-25)9-18(8-16)13-25)30-23(31)14-33-24(32)22-6-5-21(34-22)19-3-2-4-20(10-19)26(27,28)29/h2-6,10,15-18H,7-9,11-14H2,1H3,(H,30,31)/t15-,16?,17?,18?,25?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 26918170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).