4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide

C18H23F3N4O4 — CID 56538301

IUPAC4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
SMILESCCCNC(=O)CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23F3N4O4/c1-2-7-22-16(26)5-6-17(27)24-10-8-23(9-11-24)14-4-3-13(18(19,20)21)12-15(14)25(28)29/h3-4,12H,2,5-11H2,1H3,(H,22,26)
InChIKeyQXIOGTCPOKBKDR-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.57
Rot. Bonds7

About 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide

4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide (PubChem CID 56538301) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide.

Molecular Properties

Compound Name4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
PubChem CID56538301
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
SMILESCCCNC(=O)CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H23F3N4O4/c1-2-7-22-16(26)5-6-17(27)24-10-8-23(9-11-24)14-4-3-13(18(19,20)21)12-15(14)25(28)29/h3-4,12H,2,5-11H2,1H3,(H,22,26)
InChIKeyQXIOGTCPOKBKDR-UHFFFAOYSA-N
XLogP2.57
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.57
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

2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
CID 32745382
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
CID 55913552
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide?
The IUPAC name of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide (CID 56538301) is 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide.
What is the SMILES notation for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide?
The canonical SMILES for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide is CCCNC(=O)CCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide?
The InChIKey is QXIOGTCPOKBKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O4/c1-2-7-22-16(26)5-6-17(27)24-10-8-23(9-11-24)14-4-3-13(18(19,20)21)12-15(14)25(28)29/h3-4,12H,2,5-11H2,1H3,(H,22,26).
What are the key properties of 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide?
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide has a molecular weight of 416.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide is sourced from PubChem (CID 56538301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).