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

C21H20F2N2O4 — CID 42944624

IUPAC[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)C2Cc3ccccc3O2)CC1
InChIInChI=1S/C21H20F2N2O4/c22-21(23)28-16-6-3-5-15(12-16)19(26)24-8-10-25(11-9-24)20(27)18-13-14-4-1-2-7-17(14)29-18/h1-7,12,18,21H,8-11,13H2
InChIKeyDDRIMBNWWCNALY-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.58
Rot. Bonds4

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

[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 42944624) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID42944624
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)C2Cc3ccccc3O2)CC1
InChIInChI=1S/C21H20F2N2O4/c22-21(23)28-16-6-3-5-15(12-16)19(26)24-8-10-25(11-9-24)20(27)18-13-14-4-1-2-7-17(14)29-18/h1-7,12,18,21H,8-11,13H2
InChIKeyDDRIMBNWWCNALY-UHFFFAOYSA-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

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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-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 51932724
[(2R)-4-[3-(difluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446715
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
2,3-dihydro-1-benzofuran-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 119402574
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
2,3-dihydro-1-benzofuran-2-yl-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 51263199
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263

Frequently Asked Questions

What is the IUPAC name of [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone (CID 42944624) is [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone is O=C(c1cccc(OC(F)F)c1)N1CCN(C(=O)C2Cc3ccccc3O2)CC1.
What is the InChIKey of [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is DDRIMBNWWCNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c22-21(23)28-16-6-3-5-15(12-16)19(26)24-8-10-25(11-9-24)20(27)18-13-14-4-1-2-7-17(14)29-18/h1-7,12,18,21H,8-11,13H2.
What are the key properties of [4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(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-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 42944624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).