N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C21H23F3N4O4 — CID 2902119

IUPACN-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O4/c1-32-19-6-5-17(28(30)31)14-18(19)25-20(29)7-8-26-9-11-27(12-10-26)16-4-2-3-15(13-16)21(22,23)24/h2-6,13-14H,7-12H2,1H3,(H,25,29)
InChIKeyRNCGOVNUHRFTPE-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.77
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 2902119) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID2902119
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC NameN-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O4/c1-32-19-6-5-17(28(30)31)14-18(19)25-20(29)7-8-26-9-11-27(12-10-26)16-4-2-3-15(13-16)21(22,23)24/h2-6,13-14H,7-12H2,1H3,(H,25,29)
InChIKeyRNCGOVNUHRFTPE-UHFFFAOYSA-N
XLogP3.77
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 2902119) is N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is RNCGOVNUHRFTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-32-19-6-5-17(28(30)31)14-18(19)25-20(29)7-8-26-9-11-27(12-10-26)16-4-2-3-15(13-16)21(22,23)24/h2-6,13-14H,7-12H2,1H3,(H,25,29).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 452.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 2902119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).