[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

C16H17F2N3O5 — CID 86862283

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17F2N3O5/c1-3-4-19-5-7-20(8-6-19)15(22)11-9-13(25-2)14(26-16(17)18)10-12(11)21(23)24/h1,9-10,16H,4-8H2,2H3
InChIKeyJBXMWYRTHONITA-UHFFFAOYSA-N
MW369.32 g/mol
LogP1.60
Rot. Bonds6

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 86862283) has the molecular formula C16H17F2N3O5 and a molecular weight of 369.32 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID86862283
Molecular FormulaC16H17F2N3O5
Molecular Weight369.32 g/mol
Exact Mass369.11
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17F2N3O5/c1-3-4-19-5-7-20(8-6-19)15(22)11-9-13(25-2)14(26-16(17)18)10-12(11)21(23)24/h1,9-10,16H,4-8H2,2H3
InChIKeyJBXMWYRTHONITA-UHFFFAOYSA-N
XLogP1.60
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671530
1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251853
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38124245
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
CID 120809292
(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 61051925
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575303
4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
CID 86849761
1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
CID 55470385
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561134
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 86862283) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is JBXMWYRTHONITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5/c1-3-4-19-5-7-20(8-6-19)15(22)11-9-13(25-2)14(26-16(17)18)10-12(11)21(23)24/h1,9-10,16H,4-8H2,2H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 369.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 86862283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).