[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

C22H27F2N3O2 — CID 86882565

IUPAC[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCN(Cc1ccccc1)CC(O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H27F2N3O2/c1-25(14-17-5-3-2-4-6-17)15-19(28)16-26-9-11-27(12-10-26)22(29)18-7-8-20(23)21(24)13-18/h2-8,13,19,28H,9-12,14-16H2,1H3
InChIKeyVGFYRZNRIAETLN-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.22
Rot. Bonds7

About [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 86882565) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID86882565
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCN(Cc1ccccc1)CC(O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H27F2N3O2/c1-25(14-17-5-3-2-4-6-17)15-19(28)16-26-9-11-27(12-10-26)22(29)18-7-8-20(23)21(24)13-18/h2-8,13,19,28H,9-12,14-16H2,1H3
InChIKeyVGFYRZNRIAETLN-UHFFFAOYSA-N
XLogP2.22
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 86882565) is [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is CN(Cc1ccccc1)CC(O)CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is VGFYRZNRIAETLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-25(14-17-5-3-2-4-6-17)15-19(28)16-26-9-11-27(12-10-26)22(29)18-7-8-20(23)21(24)13-18/h2-8,13,19,28H,9-12,14-16H2,1H3.
What are the key properties of [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 403.47 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 86882565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).