N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

C17H13ClF3N3O3 — CID 69003899

IUPACN-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCc1ccccc1Cl)c1[nH]c[n+]2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H12ClN3O.C2HF3O2/c16-12-6-2-1-5-11(12)9-17-15(20)14-13-7-3-4-8-19(13)10-18-14;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,17,20);(H,6,7)
InChIKeyGTPPTHSBQRMFPX-UHFFFAOYSA-N
MW399.76 g/mol
LogP1.64
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 69003899) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
PubChem CID69003899
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(NCc1ccccc1Cl)c1[nH]c[n+]2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H12ClN3O.C2HF3O2/c16-12-6-2-1-5-11(12)9-17-15(20)14-13-7-3-4-8-19(13)10-18-14;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,17,20);(H,6,7)
InChIKeyGTPPTHSBQRMFPX-UHFFFAOYSA-N
XLogP1.64
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691865
N-[2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932586
N-[(2-chlorophenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 110600760
N-[(2-chlorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 110684269
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
N-[(2-chlorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17471917
5-(3-chloroanilino)-N-[(2-chlorophenyl)methyl]-2H-triazole-4-carboxamide
CID 50929138
N-[(2-chlorophenyl)methyl]-2-(1H-pyrrol-2-yl)acetamide
CID 110690809
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-[(2-chlorophenyl)methyl]-3-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 110648110
N-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2726855

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (CID 69003899) is N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is O=C(NCc1ccccc1Cl)c1[nH]c[n+]2ccccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is GTPPTHSBQRMFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O.C2HF3O2/c16-12-6-2-1-5-11(12)9-17-15(20)14-13-7-3-4-8-19(13)10-18-14;3-2(4,5)1(6)7/h1-8,10H,9H2,(H,17,20);(H,6,7).
What are the key properties of N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 399.76 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 69003899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).