N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

C24H25F3N4O4 — CID 163304109

IUPACN-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])CC1)c1cc2ccccc2o1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)18-7-8-19(31(33)34)20(16-18)30-13-11-29(12-14-30)10-4-3-9-28-23(32)22-15-17-5-1-2-6-21(17)35-22/h1-2,5-8,15-16H,3-4,9-14H2,(H,28,32)
InChIKeyCCZYJSYXVLXKPJ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.69
Rot. Bonds8

About N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (PubChem CID 163304109) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
PubChem CID163304109
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC NameN-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])CC1)c1cc2ccccc2o1
InChIInChI=1S/C24H25F3N4O4/c25-24(26,27)18-7-8-19(31(33)34)20(16-18)30-13-11-29(12-14-30)10-4-3-9-28-23(32)22-15-17-5-1-2-6-21(17)35-22/h1-2,5-8,15-16H,3-4,9-14H2,(H,28,32)
InChIKeyCCZYJSYXVLXKPJ-UHFFFAOYSA-N
XLogP4.69
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid
CID 11611517
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154903
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 47790503
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 29196259
N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46551379
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
CID 2959712

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (CID 163304109) is N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is O=C(NCCCCN1CCN(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The InChIKey is CCZYJSYXVLXKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c25-24(26,27)18-7-8-19(31(33)34)20(16-18)30-13-11-29(12-14-30)10-4-3-9-28-23(32)22-15-17-5-1-2-6-21(17)35-22/h1-2,5-8,15-16H,3-4,9-14H2,(H,28,32).
What are the key properties of N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 163304109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).