[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C22H24F3NO3 — CID 7859847

IUPAC[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO3/c1-14(2)12-16-8-10-17(11-9-16)15(3)26-20(27)13-29-21(28)18-6-4-5-7-19(18)22(23,24)25/h4-11,14-15H,12-13H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyOMASNOBNCVNTLD-HNNXBMFYSA-N
MW407.43 g/mol
LogP4.94
Rot. Bonds7

About [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7859847) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7859847
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO3/c1-14(2)12-16-8-10-17(11-9-16)15(3)26-20(27)13-29-21(28)18-6-4-5-7-19(18)22(23,24)25/h4-11,14-15H,12-13H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyOMASNOBNCVNTLD-HNNXBMFYSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7767019
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838158
2-[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 7283926
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-phenoxyacetamide
CID 42902003

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7859847) is [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is OMASNOBNCVNTLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-14(2)12-16-8-10-17(11-9-16)15(3)26-20(27)13-29-21(28)18-6-4-5-7-19(18)22(23,24)25/h4-11,14-15H,12-13H2,1-3H3,(H,26,27)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 407.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7859847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).