N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C24H29F3N4O4 — CID 55933534

IUPACN-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)18-35-20-8-9-22(31(33)34)21(16-20)23(32)28-10-4-5-11-29-12-14-30(15-13-29)17-19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,28,32)
InChIKeyXBFAMWCLFQLSPJ-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.86
Rot. Bonds11

About N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55933534) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55933534
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)18-35-20-8-9-22(31(33)34)21(16-20)23(32)28-10-4-5-11-29-12-14-30(15-13-29)17-19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,28,32)
InChIKeyXBFAMWCLFQLSPJ-UHFFFAOYSA-N
XLogP3.86
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.86
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

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
CID 55748340
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
2-nitro-N-(piperidin-3-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 119461243
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55933534) is N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is O=C(NCCCCN1CCN(Cc2ccccc2)CC1)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is XBFAMWCLFQLSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c25-24(26,27)18-35-20-8-9-22(31(33)34)21(16-20)23(32)28-10-4-5-11-29-12-14-30(15-13-29)17-19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,28,32).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 494.51 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55933534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).