[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone

C21H20F2N2O4 — CID 51932724

IUPAC[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C21H20F2N2O4/c22-21(23)29-17-8-4-2-6-15(17)19(26)24-9-11-25(12-10-24)20(27)18-13-14-5-1-3-7-16(14)28-18/h1-8,18,21H,9-13H2/t18-/m0/s1
InChIKeyBTHQSLTVVPFKEU-SFHVURJKSA-N
MW402.40 g/mol
LogP2.58
Rot. Bonds4

About [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone

[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 51932724) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
PubChem CID51932724
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1
InChIInChI=1S/C21H20F2N2O4/c22-21(23)29-17-8-4-2-6-15(17)19(26)24-9-11-25(12-10-24)20(27)18-13-14-5-1-3-7-16(14)28-18/h1-8,18,21H,9-13H2/t18-/m0/s1
InChIKeyBTHQSLTVVPFKEU-SFHVURJKSA-N
XLogP2.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 34474068
[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 42944624
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119278786
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-piperidin-2-ylmethanone
CID 119278778
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278777
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
(3-aminocyclopentyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703712
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
2,3-dihydro-1-benzofuran-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 119402574
4-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443470
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 51932724) is [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone is O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1.
What is the InChIKey of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is BTHQSLTVVPFKEU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c22-21(23)29-17-8-4-2-6-15(17)19(26)24-9-11-25(12-10-24)20(27)18-13-14-5-1-3-7-16(14)28-18/h1-8,18,21H,9-13H2/t18-/m0/s1.
What are the key properties of [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone?
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 402.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 51932724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).