N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C23H20F3N5O4 — CID 43044619

IUPACN-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N5O4/c24-23(25,26)16-3-1-15(2-4-16)22(33)28-14-21(32)30-11-9-29(10-12-30)19-5-6-20(31(34)35)18-13-27-8-7-17(18)19/h1-8,13H,9-12,14H2,(H,28,33)
InChIKeyNINNFQCNTJBKSK-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.24
Rot. Bonds5

About N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 43044619) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID43044619
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC NameN-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N5O4/c24-23(25,26)16-3-1-15(2-4-16)22(33)28-14-21(32)30-11-9-29(10-12-30)19-5-6-20(31(34)35)18-13-27-8-7-17(18)19/h1-8,13H,9-12,14H2,(H,28,33)
InChIKeyNINNFQCNTJBKSK-UHFFFAOYSA-N
XLogP3.24
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.24
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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Related Compounds

N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 43044636
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42012372
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 43044632
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 43044619) is N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NINNFQCNTJBKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c24-23(25,26)16-3-1-15(2-4-16)22(33)28-14-21(32)30-11-9-29(10-12-30)19-5-6-20(31(34)35)18-13-27-8-7-17(18)19/h1-8,13H,9-12,14H2,(H,28,33).
What are the key properties of N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 487.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 43044619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).