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

C29H35F3N2O4 — CID 70557733

IUPACethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C29H35F3N2O4/c1-5-38-26(36)7-6-13-33(19-22-8-10-24(11-9-22)29(30,31)32)27(37)28(4)12-14-34(28)25(35)18-23-16-20(2)15-21(3)17-23/h8-11,15-17H,5-7,12-14,18-19H2,1-4H3
InChIKeyQNFFZNADWPMRBU-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.23
Rot. Bonds10

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

ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate (PubChem CID 70557733) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
PubChem CID70557733
Molecular FormulaC29H35F3N2O4
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Nameethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C29H35F3N2O4/c1-5-38-26(36)7-6-13-33(19-22-8-10-24(11-9-22)29(30,31)32)27(37)28(4)12-14-34(28)25(35)18-23-16-20(2)15-21(3)17-23/h8-11,15-17H,5-7,12-14,18-19H2,1-4H3
InChIKeyQNFFZNADWPMRBU-UHFFFAOYSA-N
XLogP5.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate (CID 70557733) is ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate is CCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The InChIKey is QNFFZNADWPMRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-5-38-26(36)7-6-13-33(19-22-8-10-24(11-9-22)29(30,31)32)27(37)28(4)12-14-34(28)25(35)18-23-16-20(2)15-21(3)17-23/h8-11,15-17H,5-7,12-14,18-19H2,1-4H3.
What are the key properties of ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate has a molecular weight of 532.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate is sourced from PubChem (CID 70557733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).