[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone

C16H15F2N5O4 — CID 133468139

IUPAC[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(c2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H15F2N5O4/c17-15(18)27-13-4-2-1-3-12(13)14(24)21-5-7-22(8-6-21)16-19-9-11(10-20-16)23(25)26/h1-4,9-10,15H,5-8H2
InChIKeyJHCMMRXJZIDTBR-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.95
Rot. Bonds5

About [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone

[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 133468139) has the molecular formula C16H15F2N5O4 and a molecular weight of 379.32 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID133468139
Molecular FormulaC16H15F2N5O4
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCN(c2ncc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C16H15F2N5O4/c17-15(18)27-13-4-2-1-3-12(13)14(24)21-5-7-22(8-6-21)16-19-9-11(10-20-16)23(25)26/h1-4,9-10,15H,5-8H2
InChIKeyJHCMMRXJZIDTBR-UHFFFAOYSA-N
XLogP1.95
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55637957
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
CID 55543486
[2-(difluoromethoxy)phenyl]-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371027
1-[4-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 26239975
[2-(difluoromethoxy)phenyl]-[4-(2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 55706631
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 55546321
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone (CID 133468139) is [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone is O=C(c1ccccc1OC(F)F)N1CCN(c2ncc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is JHCMMRXJZIDTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O4/c17-15(18)27-13-4-2-1-3-12(13)14(24)21-5-7-22(8-6-21)16-19-9-11(10-20-16)23(25)26/h1-4,9-10,15H,5-8H2.
What are the key properties of [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone?
[2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 379.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133468139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).