[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C21H20F4N2O4 — CID 112811910

IUPAC[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESCC1CN(C(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C21H20F4N2O4/c1-13-12-26(18(28)14-4-2-6-16(10-14)30-20(22)23)8-9-27(13)19(29)15-5-3-7-17(11-15)31-21(24)25/h2-7,10-11,13,20-21H,8-9,12H2,1H3
InChIKeyULJSMHWWCVPMTL-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.88
Rot. Bonds6

About [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 112811910) has the molecular formula C21H20F4N2O4 and a molecular weight of 440.39 g/mol. Its IUPAC name is [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID112811910
Molecular FormulaC21H20F4N2O4
Molecular Weight440.39 g/mol
Exact Mass440.14
IUPAC Name[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESCC1CN(C(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C21H20F4N2O4/c1-13-12-26(18(28)14-4-2-6-16(10-14)30-20(22)23)8-9-27(13)19(29)15-5-3-7-17(11-15)31-21(24)25/h2-7,10-11,13,20-21H,8-9,12H2,1H3
InChIKeyULJSMHWWCVPMTL-UHFFFAOYSA-N
XLogP3.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
[3-(difluoromethoxy)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 51077390
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 102783612
[4-(2-chloroethyl)piperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 63395341
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55241766
N-[1-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 42944621
[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 80658459
4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
CID 66061530
[2-(aminomethyl)-6-methylmorpholin-4-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 102938275
methyl 1-[3-(difluoromethoxy)benzoyl]piperidine-2-carboxylate
CID 134039327

Frequently Asked Questions

What is the IUPAC name of [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 112811910) is [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is CC1CN(C(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is ULJSMHWWCVPMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O4/c1-13-12-26(18(28)14-4-2-6-16(10-14)30-20(22)23)8-9-27(13)19(29)15-5-3-7-17(11-15)31-21(24)25/h2-7,10-11,13,20-21H,8-9,12H2,1H3.
What are the key properties of [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 440.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 112811910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).