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

C19H18ClF3N2O2 — CID 113057088

IUPACN-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)CCc1cccc(Cl)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-12(26)25(9-7-13-3-2-4-14(20)11-13)10-8-24-19(27)15-5-6-16(21)18(23)17(15)22/h2-6,11H,7-10H2,1H3,(H,24,27)
InChIKeyPOKRYQHAMAXLFB-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.58
Rot. Bonds7

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

N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide (PubChem CID 113057088) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide
PubChem CID113057088
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC NameN-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)CCc1cccc(Cl)c1
InChIInChI=1S/C19H18ClF3N2O2/c1-12(26)25(9-7-13-3-2-4-14(20)11-13)10-8-24-19(27)15-5-6-16(21)18(23)17(15)22/h2-6,11H,7-10H2,1H3,(H,24,27)
InChIKeyPOKRYQHAMAXLFB-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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

N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-3-fluorobenzamide
CID 113057065
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 113056455
3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113123284
N-[2-[acetyl-[(4-fluorophenyl)methyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 113054680
3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113123194
N-[2-(3-chlorophenyl)ethyl]-N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]acetamide
CID 113057110
N-[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3,4-difluorobenzamide
CID 113056272
N-[2-[acetyl(2-phenylethyl)amino]ethyl]-3-fluorobenzamide
CID 113055543
N-[2-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 844160
N-[2-(N-acetyl-3-chloro-4-fluoroanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113060098
N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-3-phenoxypropanamide
CID 113057079
N-[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113055919

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide (CID 113057088) is N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide is CC(=O)N(CCNC(=O)c1ccc(F)c(F)c1F)CCc1cccc(Cl)c1.
What is the InChIKey of N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is POKRYQHAMAXLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-12(26)25(9-7-13-3-2-4-14(20)11-13)10-8-24-19(27)15-5-6-16(21)18(23)17(15)22/h2-6,11H,7-10H2,1H3,(H,24,27).
What are the key properties of N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide?
N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 398.81 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[2-(3-chlorophenyl)ethyl]amino]ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 113057088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).