N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)

C25H28ClF6N3O5 — CID 25010801

IUPACN-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCNC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN3O.2C2HF3O2/c22-20-9-5-4-8-19(20)21(26)24-13-12-23-18-10-14-25(15-11-18)16-17-6-2-1-3-7-17;2*3-2(4,5)1(6)7/h1-9,18,23H,10-16H2,(H,24,26);2*(H,6,7)
InChIKeyKIZIZHJUXGLLTQ-UHFFFAOYSA-N
MW599.96 g/mol
LogP4.59
Rot. Bonds7

About N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25010801) has the molecular formula C25H28ClF6N3O5 and a molecular weight of 599.96 g/mol. Its IUPAC name is N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID25010801
Molecular FormulaC25H28ClF6N3O5
Molecular Weight599.96 g/mol
Exact Mass599.16
IUPAC NameN-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCNC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26ClN3O.2C2HF3O2/c22-20-9-5-4-8-19(20)21(26)24-13-12-23-18-10-14-25(15-11-18)16-17-6-2-1-3-7-17;2*3-2(4,5)1(6)7/h1-9,18,23H,10-16H2,(H,24,26);2*(H,6,7)
InChIKeyKIZIZHJUXGLLTQ-UHFFFAOYSA-N
XLogP4.59
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.96
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010779
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010817
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
1-benzyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 162330287
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
2-chloro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895962
[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
2-chloro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800875
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
2-chloro-N-[2-(cyclopropylamino)ethyl]-6-fluorobenzamide
CID 62664556

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid) (CID 25010801) is N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCNC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KIZIZHJUXGLLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O.2C2HF3O2/c22-20-9-5-4-8-19(20)21(26)24-13-12-23-18-10-14-25(15-11-18)16-17-6-2-1-3-7-17;2*3-2(4,5)1(6)7/h1-9,18,23H,10-16H2,(H,24,26);2*(H,6,7).
What are the key properties of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.96 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-chlorobenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25010801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).