6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one

C24H18F3NO3 — CID 147394168

IUPAC6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
SMILESCc1cccnc1[C@@H](CC(=O)c1ccc2c(c1)OC(=O)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3NO3/c1-14-3-2-10-28-23(14)19(15-6-8-18(9-7-15)24(25,26)27)13-20(29)16-4-5-17-12-22(30)31-21(17)11-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1
InChIKeyDNLVBKDACSNXML-IBGZPJMESA-N
MW425.41 g/mol
LogP5.28
Rot. Bonds5

About 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one

6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one (PubChem CID 147394168) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
PubChem CID147394168
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Name6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one
SMILESCc1cccnc1[C@@H](CC(=O)c1ccc2c(c1)OC(=O)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3NO3/c1-14-3-2-10-28-23(14)19(15-6-8-18(9-7-15)24(25,26)27)13-20(29)16-4-5-17-12-22(30)31-21(17)11-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1
InChIKeyDNLVBKDACSNXML-IBGZPJMESA-N
XLogP5.28
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one (CID 147394168) is 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one is Cc1cccnc1[C@@H](CC(=O)c1ccc2c(c1)OC(=O)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?
The InChIKey is DNLVBKDACSNXML-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-14-3-2-10-28-23(14)19(15-6-8-18(9-7-15)24(25,26)27)13-20(29)16-4-5-17-12-22(30)31-21(17)11-16/h2-11,19H,12-13H2,1H3/t19-/m0/s1.
What are the key properties of 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one?
6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one has a molecular weight of 425.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(3-methyl-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]-3H-1-benzofuran-2-one is sourced from PubChem (CID 147394168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).