N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide

C23H28FN3O3 — CID 46048335

IUPACN-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)N(c1ccc(C)c(F)c1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28FN3O3/c1-3-5-23(28)26(20-9-8-17(2)22(24)15-20)19-10-12-25(13-11-19)16-18-6-4-7-21(14-18)27(29)30/h4,6-9,14-15,19H,3,5,10-13,16H2,1-2H3
InChIKeyUFOXXYWHODBWRW-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.84
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide

N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide (PubChem CID 46048335) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide
PubChem CID46048335
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide
SMILESCCCC(=O)N(c1ccc(C)c(F)c1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28FN3O3/c1-3-5-23(28)26(20-9-8-17(2)22(24)15-20)19-10-12-25(13-11-19)16-18-6-4-7-21(14-18)27(29)30/h4,6-9,14-15,19H,3,5,10-13,16H2,1-2H3
InChIKeyUFOXXYWHODBWRW-UHFFFAOYSA-N
XLogP4.84
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-methylphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]butanamide
CID 46048329
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(3-fluoro-4-methylphenyl)butanamide
CID 42858130
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]acetamide
CID 42853363
N-(3-fluoro-4-methylphenyl)-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46160593
4-fluoro-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048142
4-methyl-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 42853358
N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-N-(3-methylphenyl)butanamide
CID 46048250
2-methoxy-N-(4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzamide
CID 46048214
N-(3,4-dimethoxyphenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanamide
CID 42853332
N-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)butanamide
CID 46054921
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(3-fluoro-4-methylphenyl)-2-methylpropanamide
CID 42853448
N-(3-fluoro-4-methylphenyl)-N-[1-(furan-3-ylmethyl)piperidin-4-yl]-3-methylbenzamide
CID 46055125

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide (CID 46048335) is N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide is CCCC(=O)N(c1ccc(C)c(F)c1)C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide?
The InChIKey is UFOXXYWHODBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-3-5-23(28)26(20-9-8-17(2)22(24)15-20)19-10-12-25(13-11-19)16-18-6-4-7-21(14-18)27(29)30/h4,6-9,14-15,19H,3,5,10-13,16H2,1-2H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide?
N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide has a molecular weight of 413.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 46048335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).