4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide

C20H23FN4O4 — CID 112839855

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])c(C)c3)CC2)cc1F
InChIInChI=1S/C20H23FN4O4/c1-14-11-16(4-5-18(14)25(27)28)22-20(26)24-9-7-23(8-10-24)13-15-3-6-19(29-2)17(21)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyLZUIURKOPISAIQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.40
Rot. Bonds5

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 112839855) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide
PubChem CID112839855
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])c(C)c3)CC2)cc1F
InChIInChI=1S/C20H23FN4O4/c1-14-11-16(4-5-18(14)25(27)28)22-20(26)24-9-7-23(8-10-24)13-15-3-6-19(29-2)17(21)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyLZUIURKOPISAIQ-UHFFFAOYSA-N
XLogP3.40
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 78875012
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
4-[(5-chloro-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 17148904
4-[(4-methylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113107087
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide
CID 166218714
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 6467974

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide (CID 112839855) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)Nc3ccc([N+](=O)[O-])c(C)c3)CC2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is LZUIURKOPISAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-14-11-16(4-5-18(14)25(27)28)22-20(26)24-9-7-23(8-10-24)13-15-3-6-19(29-2)17(21)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26).
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide?
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 112839855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).