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

C26H31F6N3O5 — CID 25010779

IUPACN-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1C(=O)NCCNC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O.2C2HF3O2/c1-18-7-5-6-10-21(18)22(26)24-14-13-23-20-11-15-25(16-12-20)17-19-8-3-2-4-9-19;2*3-2(4,5)1(6)7/h2-10,20,23H,11-17H2,1H3,(H,24,26);2*(H,6,7)
InChIKeyGQOVOHVYAISKIW-UHFFFAOYSA-N
MW579.54 g/mol
LogP4.25
Rot. Bonds7

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

N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25010779) has the molecular formula C26H31F6N3O5 and a molecular weight of 579.54 g/mol. Its IUPAC name is N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID25010779
Molecular FormulaC26H31F6N3O5
Molecular Weight579.54 g/mol
Exact Mass579.22
IUPAC NameN-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1C(=O)NCCNC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O.2C2HF3O2/c1-18-7-5-6-10-21(18)22(26)24-14-13-23-20-11-15-25(16-12-20)17-19-8-3-2-4-9-19;2*3-2(4,5)1(6)7/h2-10,20,23H,11-17H2,1H3,(H,24,26);2*(H,6,7)
InChIKeyGQOVOHVYAISKIW-UHFFFAOYSA-N
XLogP4.25
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 54.25
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-chlorobenzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010801
N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
N-[3-[(1-benzylpyrrolidin-3-yl)amino]-3-oxopropyl]-2-methylbenzamide
CID 24633033
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
N-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 110009371
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010817
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
2-methyl-N-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 46482174
[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
N-(1-benzylpiperidin-4-yl)-2-methyl-5-methylsulfanylbenzamide
CID 55532512
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 25010779) is N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccccc1C(=O)NCCNC1CCN(Cc2ccccc2)CC1.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-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GQOVOHVYAISKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.2C2HF3O2/c1-18-7-5-6-10-21(18)22(26)24-14-13-23-20-11-15-25(16-12-20)17-19-8-3-2-4-9-19;2*3-2(4,5)1(6)7/h2-10,20,23H,11-17H2,1H3,(H,24,26);2*(H,6,7).
What are the key properties of N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.54 g/mol, XLogP of 4.25, 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-methylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25010779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).