1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide

C21H19Cl2F3N2O2 — CID 70558670

IUPAC1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2F3N2O2/c1-20(19(30)27-12-13-2-5-15(6-3-13)21(24,25)26)8-9-28(20)18(29)10-14-4-7-16(22)11-17(14)23/h2-7,11H,8-10,12H2,1H3,(H,27,30)
InChIKeyIOMNDMQBHVNTBF-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.86
Rot. Bonds5

About 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide

1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide (PubChem CID 70558670) has the molecular formula C21H19Cl2F3N2O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide
PubChem CID70558670
Molecular FormulaC21H19Cl2F3N2O2
Molecular Weight459.30 g/mol
Exact Mass458.08
IUPAC Name1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2F3N2O2/c1-20(19(30)27-12-13-2-5-15(6-3-13)21(24,25)26)8-9-28(20)18(29)10-14-4-7-16(22)11-17(14)23/h2-7,11H,8-10,12H2,1H3,(H,27,30)
InChIKeyIOMNDMQBHVNTBF-UHFFFAOYSA-N
XLogP4.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate
CID 141338173
N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 167969291
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
CID 70559607
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
2-(2,4-dichlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 16582112
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-methyl-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 67609073
N-[(2,4-dichlorophenyl)methyl]-2-methyl-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 59303320
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 130274641
3-(2,4-dichlorophenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46578509
1-[2-(2,4-dichlorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988923
tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
CID 142545157

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide (CID 70558670) is 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide is CC1(C(=O)NCc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide?
The InChIKey is IOMNDMQBHVNTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O2/c1-20(19(30)27-12-13-2-5-15(6-3-13)21(24,25)26)8-9-28(20)18(29)10-14-4-7-16(22)11-17(14)23/h2-7,11H,8-10,12H2,1H3,(H,27,30).
What are the key properties of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide?
1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide is sourced from PubChem (CID 70558670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).