N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide

C16H20F3N3O3 — CID 133354781

IUPACN-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
SMILESCCCC(=O)NC1CCCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3N3O3/c1-2-4-15(23)20-11-5-3-8-21(10-11)12-6-7-14(22(24)25)13(9-12)16(17,18)19/h6-7,9,11H,2-5,8,10H2,1H3,(H,20,23)
InChIKeySJQCTYYTLASJKH-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.50
Rot. Bonds5

About N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide

N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide (PubChem CID 133354781) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide.

Molecular Properties

Compound NameN-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
PubChem CID133354781
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC NameN-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
SMILESCCCC(=O)NC1CCCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3N3O3/c1-2-4-15(23)20-11-5-3-8-21(10-11)12-6-7-14(22(24)25)13(9-12)16(17,18)19/h6-7,9,11H,2-5,8,10H2,1H3,(H,20,23)
InChIKeySJQCTYYTLASJKH-UHFFFAOYSA-N
XLogP3.50
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354731
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
CID 157451214
1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 133340954
N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
CID 96567403
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 133395983
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-propylpiperidin-3-amine
CID 64855894
2-chloro-N-[1-[3-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 146485945

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide?
The IUPAC name of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide (CID 133354781) is N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide.
What is the SMILES notation for N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide?
The canonical SMILES for N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide is CCCC(=O)NC1CCCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide?
The InChIKey is SJQCTYYTLASJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-2-4-15(23)20-11-5-3-8-21(10-11)12-6-7-14(22(24)25)13(9-12)16(17,18)19/h6-7,9,11H,2-5,8,10H2,1H3,(H,20,23).
What are the key properties of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide?
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide has a molecular weight of 359.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide is sourced from PubChem (CID 133354781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).