3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C21H15ClF3N4O+ — CID 58023266

IUPAC3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)c1[nH]c(-c2ccccc2Cl)[n+]2ccccc12
InChIInChI=1S/C21H14ClF3N4O/c22-14-8-2-1-7-13(14)19-27-17(16-10-4-6-12-29(16)19)20(30)28-18(21(23,24)25)15-9-3-5-11-26-15/h1-12,18H,(H,28,30)/p+1
InChIKeyBELNACRCQJENKX-UHFFFAOYSA-O
MW431.83 g/mol
LogP4.50
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023266) has the molecular formula C21H15ClF3N4O+ and a molecular weight of 431.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023266
Molecular FormulaC21H15ClF3N4O+
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)c1[nH]c(-c2ccccc2Cl)[n+]2ccccc12
InChIInChI=1S/C21H14ClF3N4O/c22-14-8-2-1-7-13(14)19-27-17(16-10-4-6-12-29(16)19)20(30)28-18(21(23,24)25)15-9-3-5-11-26-15/h1-12,18H,(H,28,30)/p+1
InChIKeyBELNACRCQJENKX-UHFFFAOYSA-O
XLogP4.50
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023266) is 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC(c1ccccn1)C(F)(F)F)c1[nH]c(-c2ccccc2Cl)[n+]2ccccc12.
What is the InChIKey of 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is BELNACRCQJENKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClF3N4O/c22-14-8-2-1-7-13(14)19-27-17(16-10-4-6-12-29(16)19)20(30)28-18(21(23,24)25)15-9-3-5-11-26-15/h1-12,18H,(H,28,30)/p+1.
What are the key properties of 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 431.83 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).