1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide

C23H26F2N2O2 — CID 46944153

IUPAC1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC2(C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C23H26F2N2O2/c1-22(2,3)16-7-5-15(6-8-16)13-20(28)27-12-11-23(27,4)21(29)26-19-10-9-17(24)14-18(19)25/h5-10,14H,11-13H2,1-4H3,(H,26,29)
InChIKeyBQNMVAQRXKZDKB-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.43
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide

1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide (PubChem CID 46944153) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide
PubChem CID46944153
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC2(C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C23H26F2N2O2/c1-22(2,3)16-7-5-15(6-8-16)13-20(28)27-12-11-23(27,4)21(29)26-19-10-9-17(24)14-18(19)25/h5-10,14H,11-13H2,1-4H3,(H,26,29)
InChIKeyBQNMVAQRXKZDKB-UHFFFAOYSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide (CID 46944153) is 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide is CC(C)(C)c1ccc(CC(=O)N2CCC2(C)C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide?
The InChIKey is BQNMVAQRXKZDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-22(2,3)16-7-5-15(6-8-16)13-20(28)27-12-11-23(27,4)21(29)26-19-10-9-17(24)14-18(19)25/h5-10,14H,11-13H2,1-4H3,(H,26,29).
What are the key properties of 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide?
1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)acetyl]-N-(2,4-difluorophenyl)-2-methylazetidine-2-carboxamide is sourced from PubChem (CID 46944153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).