4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one

C25H23F3N4O3 — CID 53244305

IUPAC4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)N1CC=C(c2cccc3ccoc23)CC1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)19-4-5-21(29-14-19)32-12-11-30(16-23(32)34)15-22(33)31-9-6-17(7-10-31)20-3-1-2-18-8-13-35-24(18)20/h1-6,8,13-14H,7,9-12,15-16H2
InChIKeyPVQNZNDWTJXNFH-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.81
Rot. Bonds4

About 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one

4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (PubChem CID 53244305) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
PubChem CID53244305
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)N1CC=C(c2cccc3ccoc23)CC1
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)19-4-5-21(29-14-19)32-12-11-30(16-23(32)34)15-22(33)31-9-6-17(7-10-31)20-3-1-2-18-8-13-35-24(18)20/h1-6,8,13-14H,7,9-12,15-16H2
InChIKeyPVQNZNDWTJXNFH-UHFFFAOYSA-N
XLogP3.81
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one (CID 53244305) is 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)N1CC=C(c2cccc3ccoc23)CC1.
What is the InChIKey of 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
The InChIKey is PVQNZNDWTJXNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)19-4-5-21(29-14-19)32-12-11-30(16-23(32)34)15-22(33)31-9-6-17(7-10-31)20-3-1-2-18-8-13-35-24(18)20/h1-6,8,13-14H,7,9-12,15-16H2.
What are the key properties of 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one?
4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one has a molecular weight of 484.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 53244305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).