4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid

C27H31F3N2O4 — CID 70559021

IUPAC4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H31F3N2O4/c1-18-13-19(2)15-21(14-18)16-23(33)32-12-10-26(32,3)25(36)31(11-4-5-24(34)35)17-20-6-8-22(9-7-20)27(28,29)30/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,34,35)
InChIKeyIISRXBZYWKGMAS-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.75
Rot. Bonds9

About 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid

4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid (PubChem CID 70559021) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
PubChem CID70559021
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
SMILESCc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H31F3N2O4/c1-18-13-19(2)15-21(14-18)16-23(33)32-12-10-26(32,3)25(36)31(11-4-5-24(34)35)17-20-6-8-22(9-7-20)27(28,29)30/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,34,35)
InChIKeyIISRXBZYWKGMAS-UHFFFAOYSA-N
XLogP4.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
The IUPAC name of 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid (CID 70559021) is 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid is Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
The InChIKey is IISRXBZYWKGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-18-13-19(2)15-21(14-18)16-23(33)32-12-10-26(32,3)25(36)31(11-4-5-24(34)35)17-20-6-8-22(9-7-20)27(28,29)30/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,34,35).
What are the key properties of 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid?
4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid has a molecular weight of 504.55 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 70559021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).