4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide

C24H28F3NO2 — CID 23113967

IUPAC4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
SMILESCc1c(C)c2c(c(C)c1NC(=O)CCC(F)(F)F)C(c1ccc(C(C)C)cc1)CO2
InChIInChI=1S/C24H28F3NO2/c1-13(2)17-6-8-18(9-7-17)19-12-30-23-15(4)14(3)22(16(5)21(19)23)28-20(29)10-11-24(25,26)27/h6-9,13,19H,10-12H2,1-5H3,(H,28,29)
InChIKeyLKDTYDHUFBEBOD-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.54
Rot. Bonds5

About 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide

4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide (PubChem CID 23113967) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
PubChem CID23113967
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide
SMILESCc1c(C)c2c(c(C)c1NC(=O)CCC(F)(F)F)C(c1ccc(C(C)C)cc1)CO2
InChIInChI=1S/C24H28F3NO2/c1-13(2)17-6-8-18(9-7-17)19-12-30-23-15(4)14(3)22(16(5)21(19)23)28-20(29)10-11-24(25,26)27/h6-9,13,19H,10-12H2,1-5H3,(H,28,29)
InChIKeyLKDTYDHUFBEBOD-UHFFFAOYSA-N
XLogP6.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide (CID 23113967) is 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide is Cc1c(C)c2c(c(C)c1NC(=O)CCC(F)(F)F)C(c1ccc(C(C)C)cc1)CO2.
What is the InChIKey of 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
The InChIKey is LKDTYDHUFBEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-13(2)17-6-8-18(9-7-17)19-12-30-23-15(4)14(3)22(16(5)21(19)23)28-20(29)10-11-24(25,26)27/h6-9,13,19H,10-12H2,1-5H3,(H,28,29).
What are the key properties of 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide?
4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide has a molecular weight of 419.49 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4,6,7-trimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]butanamide is sourced from PubChem (CID 23113967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).