(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone

C25H23F2N5O3 — CID 71603628

IUPAC(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
SMILESCc1oc2ccc(F)cc2c1C(=O)N1CCN(C(=O)c2ncn(-c3cccc(F)c3)n2)C(C)(C)C1
InChIInChI=1S/C25H23F2N5O3/c1-15-21(19-12-17(27)7-8-20(19)35-15)23(33)30-9-10-31(25(2,3)13-30)24(34)22-28-14-32(29-22)18-6-4-5-16(26)11-18/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyDDRSOPFOEWADJX-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.98
Rot. Bonds3

About (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone

(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone (PubChem CID 71603628) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
PubChem CID71603628
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
SMILESCc1oc2ccc(F)cc2c1C(=O)N1CCN(C(=O)c2ncn(-c3cccc(F)c3)n2)C(C)(C)C1
InChIInChI=1S/C25H23F2N5O3/c1-15-21(19-12-17(27)7-8-20(19)35-15)23(33)30-9-10-31(25(2,3)13-30)24(34)22-28-14-32(29-22)18-6-4-5-16(26)11-18/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyDDRSOPFOEWADJX-UHFFFAOYSA-N
XLogP3.98
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone (CID 71603628) is (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone is Cc1oc2ccc(F)cc2c1C(=O)N1CCN(C(=O)c2ncn(-c3cccc(F)c3)n2)C(C)(C)C1.
What is the InChIKey of (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
The InChIKey is DDRSOPFOEWADJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-15-21(19-12-17(27)7-8-20(19)35-15)23(33)30-9-10-31(25(2,3)13-30)24(34)22-28-14-32(29-22)18-6-4-5-16(26)11-18/h4-8,11-12,14H,9-10,13H2,1-3H3.
What are the key properties of (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone?
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone has a molecular weight of 479.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 71603628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).