N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide

C26H24ClF3N5O+ — CID 135796614

IUPACN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
SMILESC[N+]1(NC(=O)c2ccc(C(F)(F)F)cc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C26H23ClF3N5O/c1-35(33-25(36)17-6-8-18(9-7-17)26(28,29)30)14-12-34(13-15-35)24-20-4-2-3-5-21(20)31-22-11-10-19(27)16-23(22)32-24/h2-11,16H,12-15H2,1H3,(H-,31,32,33,36)/p+1
InChIKeyHXODKLKVNLIYSG-UHFFFAOYSA-O
MW514.96 g/mol
LogP5.60
Rot. Bonds2

About N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide

N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 135796614) has the molecular formula C26H24ClF3N5O+ and a molecular weight of 514.96 g/mol. Its IUPAC name is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID135796614
Molecular FormulaC26H24ClF3N5O+
Molecular Weight514.96 g/mol
Exact Mass514.16
IUPAC NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
SMILESC[N+]1(NC(=O)c2ccc(C(F)(F)F)cc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C26H23ClF3N5O/c1-35(33-25(36)17-6-8-18(9-7-17)26(28,29)30)14-12-34(13-15-35)24-20-4-2-3-5-21(20)31-22-11-10-19(27)16-23(22)32-24/h2-11,16H,12-15H2,1H3,(H-,31,32,33,36)/p+1
InChIKeyHXODKLKVNLIYSG-UHFFFAOYSA-O
XLogP5.60
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
CID 135796603
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide
CID 135796657
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
CID 135796606
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135858215
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide (CID 135796614) is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide is C[N+]1(NC(=O)c2ccc(C(F)(F)F)cc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is HXODKLKVNLIYSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23ClF3N5O/c1-35(33-25(36)17-6-8-18(9-7-17)26(28,29)30)14-12-34(13-15-35)24-20-4-2-3-5-21(20)31-22-11-10-19(27)16-23(22)32-24/h2-11,16H,12-15H2,1H3,(H-,31,32,33,36)/p+1.
What are the key properties of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide?
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 514.96 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135796614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).