N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide

C26H25FN4O5 — CID 26842895

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25FN4O5/c27-21-3-1-2-4-22(21)29-11-13-30(14-12-29)23(19-7-10-24-25(15-19)36-17-35-24)16-28-26(32)18-5-8-20(9-6-18)31(33)34/h1-10,15,23H,11-14,16-17H2,(H,28,32)/t23-/m1/s1
InChIKeyNTQCGOSWWHDPEQ-HSZRJFAPSA-N
MW492.51 g/mol
LogP3.76
Rot. Bonds7

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide (PubChem CID 26842895) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
PubChem CID26842895
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
SMILESO=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25FN4O5/c27-21-3-1-2-4-22(21)29-11-13-30(14-12-29)23(19-7-10-24-25(15-19)36-17-35-24)16-28-26(32)18-5-8-20(9-6-18)31(33)34/h1-10,15,23H,11-14,16-17H2,(H,28,32)/t23-/m1/s1
InChIKeyNTQCGOSWWHDPEQ-HSZRJFAPSA-N
XLogP3.76
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 27509971
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 18574716
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzamide
CID 27564165
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N'-cyclopropyloxamide
CID 18574731
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-(3-methylbutyl)oxamide
CID 30673964
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574726
N'-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 30673967
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27564173
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(4-chlorophenyl)urea
CID 18574706
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-methylbenzamide
CID 27504949
1-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-(3-chlorophenyl)urea
CID 18574718
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide (CID 26842895) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide is O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The InChIKey is NTQCGOSWWHDPEQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25FN4O5/c27-21-3-1-2-4-22(21)29-11-13-30(14-12-29)23(19-7-10-24-25(15-19)36-17-35-24)16-28-26(32)18-5-8-20(9-6-18)31(33)34/h1-10,15,23H,11-14,16-17H2,(H,28,32)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide has a molecular weight of 492.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 26842895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).