(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

C16H16FN5O3 — CID 51089852

IUPAC(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESNc1c(C(=O)N2CCN(c3ccncc3)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O3/c17-11-9-13(15(18)14(10-11)22(24)25)16(23)21-7-5-20(6-8-21)12-1-3-19-4-2-12/h1-4,9-10H,5-8,18H2
InChIKeyFACKXFOGWDMFIT-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.67
Rot. Bonds3

About (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 51089852) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID51089852
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESNc1c(C(=O)N2CCN(c3ccncc3)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O3/c17-11-9-13(15(18)14(10-11)22(24)25)16(23)21-7-5-20(6-8-21)12-1-3-19-4-2-12/h1-4,9-10H,5-8,18H2
InChIKeyFACKXFOGWDMFIT-UHFFFAOYSA-N
XLogP1.67
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126307
(5-fluoro-2-methoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029328
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55973500
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 52669343
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55975422
(2-amino-5-fluoro-3-nitrophenyl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 55827007
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 51089852) is (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is Nc1c(C(=O)N2CCN(c3ccncc3)CC2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is FACKXFOGWDMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c17-11-9-13(15(18)14(10-11)22(24)25)16(23)21-7-5-20(6-8-21)12-1-3-19-4-2-12/h1-4,9-10H,5-8,18H2.
What are the key properties of (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 345.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 51089852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).