2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide

C21H23F4N3O3 — CID 67292661

IUPAC2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(c2ccc(OC(F)F)c(OC(F)F)c2)CC1Cc1ccccc1
InChIInChI=1S/C21H23F4N3O3/c22-20(23)30-17-7-6-15(11-18(17)31-21(24)25)27-8-9-28(13-19(26)29)16(12-27)10-14-4-2-1-3-5-14/h1-7,11,16,20-21H,8-10,12-13H2,(H2,26,29)
InChIKeyFLBKWQMYZPGMGU-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.11
Rot. Bonds9

About 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide

2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide (PubChem CID 67292661) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide
PubChem CID67292661
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Name2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(c2ccc(OC(F)F)c(OC(F)F)c2)CC1Cc1ccccc1
InChIInChI=1S/C21H23F4N3O3/c22-20(23)30-17-7-6-15(11-18(17)31-21(24)25)27-8-9-28(13-19(26)29)16(12-27)10-14-4-2-1-3-5-14/h1-7,11,16,20-21H,8-10,12-13H2,(H2,26,29)
InChIKeyFLBKWQMYZPGMGU-UHFFFAOYSA-N
XLogP3.11
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 66826242
3-[2-benzyl-4-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]piperazin-1-yl]-3-oxopropanamide
CID 66826817
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-2-one
CID 66824781
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N'-methylacetohydrazide
CID 66826593
2-[(2S)-2-benzyl-4-(3-cyclobutyloxy-4-methoxyphenyl)piperazin-1-yl]-1-(1H-pyrrol-3-yl)ethanone
CID 123468996
1-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 66826225
2-[2-benzyl-4-(2,8-dimethoxyquinolin-5-yl)piperazin-1-yl]acetamide
CID 66825474
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 66824816
1-[(2S)-2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 58189052
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
2-[(2R)-2-benzylazetidin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 95788035
1-[2-benzyl-4-(4-methoxy-3-propan-2-yloxyphenyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 66826340

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide (CID 67292661) is 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide is NC(=O)CN1CCN(c2ccc(OC(F)F)c(OC(F)F)c2)CC1Cc1ccccc1.
What is the InChIKey of 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide?
The InChIKey is FLBKWQMYZPGMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c22-20(23)30-17-7-6-15(11-18(17)31-21(24)25)27-8-9-28(13-19(26)29)16(12-27)10-14-4-2-1-3-5-14/h1-7,11,16,20-21H,8-10,12-13H2,(H2,26,29).
What are the key properties of 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide?
2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide has a molecular weight of 441.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-4-[3,4-bis(difluoromethoxy)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 67292661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).