N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C25H31BrF3N3O3 — CID 86619286

IUPACN-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCNCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30BrN3O.C2HF3O2/c1-2-3-4-5-18-8-11-22(26-16-18)23(28)27(21-12-14-25-15-13-21)17-19-6-9-20(24)10-7-19;3-2(4,5)1(6)7/h6-11,16,21,25H,2-5,12-15,17H2,1H3;(H,6,7)
InChIKeyNMRAIYFMELPAHN-UHFFFAOYSA-N
MW558.44 g/mol
LogP5.60
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86619286) has the molecular formula C25H31BrF3N3O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86619286
Molecular FormulaC25H31BrF3N3O3
Molecular Weight558.44 g/mol
Exact Mass557.15
IUPAC NameN-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCNCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30BrN3O.C2HF3O2/c1-2-3-4-5-18-8-11-22(26-16-18)23(28)27(21-12-14-25-15-13-21)17-19-6-9-20(24)10-7-19;3-2(4,5)1(6)7/h6-11,16,21,25H,2-5,12-15,17H2,1H3;(H,6,7)
InChIKeyNMRAIYFMELPAHN-UHFFFAOYSA-N
XLogP5.60
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86619286) is N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCNCC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NMRAIYFMELPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O.C2HF3O2/c1-2-3-4-5-18-8-11-22(26-16-18)23(28)27(21-12-14-25-15-13-21)17-19-6-9-20(24)10-7-19;3-2(4,5)1(6)7/h6-11,16,21,25H,2-5,12-15,17H2,1H3;(H,6,7).
What are the key properties of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.44 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86619286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).