[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone

C21H22F4N2O3 — CID 19292969

IUPAC[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)ccc1OC(F)F
InChIInChI=1S/C21H22F4N2O3/c1-2-29-18-12-14(6-7-17(18)30-21(24)25)20(28)27-10-8-26(9-11-27)13-15-4-3-5-16(22)19(15)23/h3-7,12,21H,2,8-11,13H2,1H3
InChIKeyDZCRROKSPLQOOY-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.92
Rot. Bonds7

About [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone

[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19292969) has the molecular formula C21H22F4N2O3 and a molecular weight of 426.41 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19292969
Molecular FormulaC21H22F4N2O3
Molecular Weight426.41 g/mol
Exact Mass426.16
IUPAC Name[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)ccc1OC(F)F
InChIInChI=1S/C21H22F4N2O3/c1-2-29-18-12-14(6-7-17(18)30-21(24)25)20(28)27-10-8-26(9-11-27)13-15-4-3-5-16(22)19(15)23/h3-7,12,21H,2,8-11,13H2,1H3
InChIKeyDZCRROKSPLQOOY-UHFFFAOYSA-N
XLogP3.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292850
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanone
CID 19293193
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105975
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55740839
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
1-[4-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 131963379
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 19292919

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (CID 19292969) is [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is DZCRROKSPLQOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O3/c1-2-29-18-12-14(6-7-17(18)30-21(24)25)20(28)27-10-8-26(9-11-27)13-15-4-3-5-16(22)19(15)23/h3-7,12,21H,2,8-11,13H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 426.41 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19292969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).