[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone

C17H17F2N3O5 — CID 133468016

IUPAC[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC(F)F)CC1
InChIInChI=1S/C17H17F2N3O5/c18-17(19)27-15-10-12(22(24)25)3-4-13(15)20-11-5-7-21(8-6-11)16(23)14-2-1-9-26-14/h1-4,9-11,17,20H,5-8H2
InChIKeyOHBRMYMXJGPTDL-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.51
Rot. Bonds6

About [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone

[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone (PubChem CID 133468016) has the molecular formula C17H17F2N3O5 and a molecular weight of 381.34 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone
PubChem CID133468016
Molecular FormulaC17H17F2N3O5
Molecular Weight381.34 g/mol
Exact Mass381.11
IUPAC Name[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC(F)F)CC1
InChIInChI=1S/C17H17F2N3O5/c18-17(19)27-15-10-12(22(24)25)3-4-13(15)20-11-5-7-21(8-6-11)16(23)14-2-1-9-26-14/h1-4,9-11,17,20H,5-8H2
InChIKeyOHBRMYMXJGPTDL-UHFFFAOYSA-N
XLogP3.51
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
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'}

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Related Compounds

furan-2-yl-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 18144589
N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
CID 133468119
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
CID 134000280
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
2-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]-4-nitroaniline
CID 133467487
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8932775
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515
ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
CID 16962526
N-[3-benzyl-4-(difluoromethoxy)phenyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 46649817
N-cyclopentyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110020749
1-(furan-2-carbonyl)-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 9374722

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone (CID 133468016) is [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC(F)F)CC1.
What is the InChIKey of [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone?
The InChIKey is OHBRMYMXJGPTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O5/c18-17(19)27-15-10-12(22(24)25)3-4-13(15)20-11-5-7-21(8-6-11)16(23)14-2-1-9-26-14/h1-4,9-11,17,20H,5-8H2.
What are the key properties of [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone?
[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone has a molecular weight of 381.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 133468016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).