1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one

C22H31F2N3O3 — CID 78848368

IUPAC1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H31F2N3O3/c23-22(24)30-19-8-5-18(6-9-19)7-10-20(28)27-15-13-25(14-16-27)17-21(29)26-11-3-1-2-4-12-26/h5-6,8-9,22H,1-4,7,10-17H2
InChIKeyYXFRUNNEBBKXQX-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.77
Rot. Bonds7

About 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 78848368) has the molecular formula C22H31F2N3O3 and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
PubChem CID78848368
Molecular FormulaC22H31F2N3O3
Molecular Weight423.50 g/mol
Exact Mass423.23
IUPAC Name1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H31F2N3O3/c23-22(24)30-19-8-5-18(6-9-19)7-10-20(28)27-15-13-25(14-16-27)17-21(29)26-11-3-1-2-4-12-26/h5-6,8-9,22H,1-4,7,10-17H2
InChIKeyYXFRUNNEBBKXQX-UHFFFAOYSA-N
XLogP2.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one with MolForge

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Related Compounds

3-cyclopentyl-1-[4-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperazin-1-yl]propan-1-one
CID 78851506
3-[4-(difluoromethoxy)phenyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848378
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one
CID 78853159
3-[4-(difluoromethoxy)phenyl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119491882
3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119545666
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
2-[4-(difluoromethoxy)anilino]-1-piperidin-1-ylethanone
CID 43217862
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 55505681
3-[4-(difluoromethoxy)phenyl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 78848115
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one (CID 78848368) is 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is YXFRUNNEBBKXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O3/c23-22(24)30-19-8-5-18(6-9-19)7-10-20(28)27-15-13-25(14-16-27)17-21(29)26-11-3-1-2-4-12-26/h5-6,8-9,22H,1-4,7,10-17H2.
What are the key properties of 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one?
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 423.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 78848368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).