N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C20H21F3N4O3 — CID 33473802

IUPACN-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)15-2-1-3-18(14-15)26-12-10-25(11-13-26)9-8-19(28)24-16-4-6-17(7-5-16)27(29)30/h1-7,14H,8-13H2,(H,24,28)
InChIKeyDWOLGIGHTQVYLQ-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.76
Rot. Bonds6

About N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 33473802) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID33473802
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC NameN-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)15-2-1-3-18(14-15)26-12-10-25(11-13-26)9-8-19(28)24-16-4-6-17(7-5-16)27(29)30/h1-7,14H,8-13H2,(H,24,28)
InChIKeyDWOLGIGHTQVYLQ-UHFFFAOYSA-N
XLogP3.76
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.76
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-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
CID 53427280
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 15993096
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 111912608
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855
N-(4-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;hydrochloride
CID 171700191
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 33473802) is N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is O=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is DWOLGIGHTQVYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)15-2-1-3-18(14-15)26-12-10-25(11-13-26)9-8-19(28)24-16-4-6-17(7-5-16)27(29)30/h1-7,14H,8-13H2,(H,24,28).
What are the key properties of N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 422.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 33473802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).