N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide

C23H26F3N5O — CID 118710460

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1
InChIInChI=1S/C23H26F3N5O/c24-23(25,26)18-6-5-7-19(16-18)30-14-12-29(13-15-30)10-4-2-9-27-22(32)20-17-31-11-3-1-8-21(31)28-20/h1,3,5-8,11,16-17H,2,4,9-10,12-15H2,(H,27,32)
InChIKeyUDOZPIGWNKAYKX-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.69
Rot. Bonds7

About N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 118710460) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID118710460
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1
InChIInChI=1S/C23H26F3N5O/c24-23(25,26)18-6-5-7-19(16-18)30-14-12-29(13-15-30)10-4-2-9-27-22(32)20-17-31-11-3-1-8-21(31)28-20/h1,3,5-8,11,16-17H,2,4,9-10,12-15H2,(H,27,32)
InChIKeyUDOZPIGWNKAYKX-UHFFFAOYSA-N
XLogP3.69
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 118710460) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is UDOZPIGWNKAYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c24-23(25,26)18-6-5-7-19(16-18)30-14-12-29(13-15-30)10-4-2-9-27-22(32)20-17-31-11-3-1-8-21(31)28-20/h1,3,5-8,11,16-17H,2,4,9-10,12-15H2,(H,27,32).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 118710460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).