4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide

C28H38F2N6O6 — CID 160693193

IUPAC4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1N.COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18FN3O4.C14H20FN3O2/c1-17-5-3-9(4-6-17)16-14(19)10-7-13(22-2)12(18(20)21)8-11(10)15;1-18-5-3-9(4-6-18)17-14(19)10-7-13(20-2)12(16)8-11(10)15/h7-9H,3-6H2,1-2H3,(H,16,19);7-9H,3-6,16H2,1-2H3,(H,17,19)
InChIKeyRPRBPCGAVQDPEP-UHFFFAOYSA-N
MW592.64 g/mol
LogP2.81
Rot. Bonds7

About 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide

4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide (PubChem CID 160693193) has the molecular formula C28H38F2N6O6 and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
PubChem CID160693193
Molecular FormulaC28H38F2N6O6
Molecular Weight592.64 g/mol
Exact Mass592.28
IUPAC Name4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1N.COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18FN3O4.C14H20FN3O2/c1-17-5-3-9(4-6-17)16-14(19)10-7-13(22-2)12(18(20)21)8-11(10)15;1-18-5-3-9(4-6-18)17-14(19)10-7-13(20-2)12(16)8-11(10)15/h7-9H,3-6H2,1-2H3,(H,16,19);7-9H,3-6,16H2,1-2H3,(H,17,19)
InChIKeyRPRBPCGAVQDPEP-UHFFFAOYSA-N
XLogP2.81
TPSA152.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2,5-difluoro-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide
CID 67159216
4-amino-2-fluoro-5-methoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 89192588
4-amino-N-(1-ethylazetidin-3-yl)-2-fluoro-5-methoxybenzamide
CID 89192526
2-amino-3,5-dimethoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 115950482
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
CID 159450517
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
2,4-difluoro-N-(4-hydroxycyclohexyl)-5-nitrobenzamide
CID 43508871
4-amino-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-5-nitrobenzamide;hydrochloride
CID 12796096
4-amino-2-methoxy-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 20689433

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
The IUPAC name of 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide (CID 160693193) is 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide.
What is the SMILES notation for 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
The canonical SMILES for 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1N.COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
The InChIKey is RPRBPCGAVQDPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4.C14H20FN3O2/c1-17-5-3-9(4-6-17)16-14(19)10-7-13(22-2)12(18(20)21)8-11(10)15;1-18-5-3-9(4-6-18)17-14(19)10-7-13(20-2)12(16)8-11(10)15/h7-9H,3-6H2,1-2H3,(H,16,19);7-9H,3-6,16H2,1-2H3,(H,17,19).
What are the key properties of 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide?
4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide has a molecular weight of 592.64 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 160693193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).