N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide

C29H29F3N5O2+ — CID 123914824

IUPACN-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide
SMILESCC=[N+]1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cnc5ccccn45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F3N5O2/c1-2-35-13-15-36(16-14-35)19-22-6-9-23(17-25(22)29(30,31)32)34-28(38)20-39-24-10-7-21(8-11-24)26-18-33-27-5-3-4-12-37(26)27/h2-12,17-18H,13-16,19-20H2,1H3/p+1
InChIKeyLAPAPIZNWIZKHJ-UHFFFAOYSA-O
MW536.58 g/mol
LogP4.96
Rot. Bonds7

About N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide

N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide (PubChem CID 123914824) has the molecular formula C29H29F3N5O2+ and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide
PubChem CID123914824
Molecular FormulaC29H29F3N5O2+
Molecular Weight536.58 g/mol
Exact Mass536.23
IUPAC NameN-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide
SMILESCC=[N+]1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cnc5ccccn45)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F3N5O2/c1-2-35-13-15-36(16-14-35)19-22-6-9-23(17-25(22)29(30,31)32)34-28(38)20-39-24-10-7-21(8-11-24)26-18-33-27-5-3-4-12-37(26)27/h2-12,17-18H,13-16,19-20H2,1H3/p+1
InChIKeyLAPAPIZNWIZKHJ-UHFFFAOYSA-O
XLogP4.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
1-[2-(4-{3-phenyl-3H-imidazo[4,5-b]pyridin-6-yl}phenoxy)ethyl]piperidine
CID 5329413
Imidazopyridine-urea,42
CID 10117977
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
3-(4-Propan-2-yloxyphenyl)-6-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyridine
CID 134179257
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
N-propan-2-yl-4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]aniline
CID 134179300
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine
CID 134179604
6-(2-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179844
7-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-4H-1,4-benzoxazin-3-one
CID 146316064
6-(6-methylimidazo[1,2-a]pyridin-2-yl)-4H-1,4-benzoxazin-3-one
CID 3584203

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide?
The IUPAC name of N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide (CID 123914824) is N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide.
What is the SMILES notation for N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide?
The canonical SMILES for N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide is CC=[N+]1CCN(Cc2ccc(NC(=O)COc3ccc(-c4cnc5ccccn45)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide?
The InChIKey is LAPAPIZNWIZKHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28F3N5O2/c1-2-35-13-15-36(16-14-35)19-22-6-9-23(17-25(22)29(30,31)32)34-28(38)20-39-24-10-7-21(8-11-24)26-18-33-27-5-3-4-12-37(26)27/h2-12,17-18H,13-16,19-20H2,1H3/p+1.
What are the key properties of N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide?
N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide has a molecular weight of 536.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylidenepiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-imidazo[1,2-a]pyridin-3-ylphenoxy)acetamide is sourced from PubChem (CID 123914824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).