3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

C19H18ClF3N2O2 — CID 113123284

IUPAC3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)c(F)c1F)CCc1cccc(Cl)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-12(26)25(9-7-13-3-2-4-14(20)11-13)10-8-17(27)24-16-6-5-15(21)18(22)19(16)23/h2-6,11H,7-10H2,1H3,(H,24,27)
InChIKeyOMSPGVKGLQWHQN-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.18
Rot. Bonds7

About 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide

3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 113123284) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID113123284
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)c(F)c1F)CCc1cccc(Cl)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-12(26)25(9-7-13-3-2-4-14(20)11-13)10-8-17(27)24-16-6-5-15(21)18(22)19(16)23/h2-6,11H,7-10H2,1H3,(H,24,27)
InChIKeyOMSPGVKGLQWHQN-UHFFFAOYSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(4-ethylphenyl)propanamide
CID 113123250
N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 113057088
3-[acetyl(2-phenylethyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113120880
3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113123194
3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-cyclopropylpropanamide
CID 113123179
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113118886
3-[acetyl(2-phenylethyl)amino]-N-(4-chlorophenyl)propanamide
CID 113120836
3-[acetyl-[2-(4-methoxyphenyl)ethyl]amino]-N-(3-chlorophenyl)propanamide
CID 113121533
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 113166982
3-[acetyl(propyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113115094
3-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-(3,4-difluorophenyl)propanamide
CID 113121447
2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 113166924

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide (CID 113123284) is 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(F)c(F)c1F)CCc1cccc(Cl)c1.
What is the InChIKey of 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is OMSPGVKGLQWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-12(26)25(9-7-13-3-2-4-14(20)11-13)10-8-17(27)24-16-6-5-15(21)18(22)19(16)23/h2-6,11H,7-10H2,1H3,(H,24,27).
What are the key properties of 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide?
3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 398.81 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 113123284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).