2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate

C22H25F3N2O3 — CID 25025607

IUPAC2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCN(C)C(=O)CCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O3/c1-3-16-8-11-18(12-9-16)26-21(29)30-15-14-27(2)20(28)13-10-17-6-4-5-7-19(17)22(23,24)25/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,26,29)
InChIKeyLWVFJTMUTPMJMR-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.91
Rot. Bonds8

About 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate

2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate (PubChem CID 25025607) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate
PubChem CID25025607
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCCN(C)C(=O)CCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O3/c1-3-16-8-11-18(12-9-16)26-21(29)30-15-14-27(2)20(28)13-10-17-6-4-5-7-19(17)22(23,24)25/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,26,29)
InChIKeyLWVFJTMUTPMJMR-UHFFFAOYSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate?
The IUPAC name of 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate (CID 25025607) is 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCCN(C)C(=O)CCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate?
The InChIKey is LWVFJTMUTPMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-3-16-8-11-18(12-9-16)26-21(29)30-15-14-27(2)20(28)13-10-17-6-4-5-7-19(17)22(23,24)25/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,26,29).
What are the key properties of 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate?
2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate has a molecular weight of 422.45 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[2-(trifluoromethyl)phenyl]propanoyl]amino]ethyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 25025607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).