1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid

C18H25F3N6O3 — CID 171694797

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid
SMILESCCn1cc(CN2CCC(C(=O)NCC(F)(F)F)(n3ccnc3)CC2)cn1.O=CO
InChIInChI=1S/C17H23F3N6O.CH2O2/c1-2-26-11-14(9-23-26)10-24-6-3-16(4-7-24,25-8-5-21-13-25)15(27)22-12-17(18,19)20;2-1-3/h5,8-9,11,13H,2-4,6-7,10,12H2,1H3,(H,22,27);1H,(H,2,3)
InChIKeyIAQLNOSPPFNRNV-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.47
Rot. Bonds6

About 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid

1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid (PubChem CID 171694797) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid
PubChem CID171694797
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid
SMILESCCn1cc(CN2CCC(C(=O)NCC(F)(F)F)(n3ccnc3)CC2)cn1.O=CO
InChIInChI=1S/C17H23F3N6O.CH2O2/c1-2-26-11-14(9-23-26)10-24-6-3-16(4-7-24,25-8-5-21-13-25)15(27)22-12-17(18,19)20;2-1-3/h5,8-9,11,13H,2-4,6-7,10,12H2,1H3,(H,22,27);1H,(H,2,3)
InChIKeyIAQLNOSPPFNRNV-UHFFFAOYSA-N
XLogP1.47
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid (CID 171694797) is 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid is CCn1cc(CN2CCC(C(=O)NCC(F)(F)F)(n3ccnc3)CC2)cn1.O=CO.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid?
The InChIKey is IAQLNOSPPFNRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O.CH2O2/c1-2-26-11-14(9-23-26)10-24-6-3-16(4-7-24,25-8-5-21-13-25)15(27)22-12-17(18,19)20;2-1-3/h5,8-9,11,13H,2-4,6-7,10,12H2,1H3,(H,22,27);1H,(H,2,3).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid?
1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid has a molecular weight of 430.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-4-imidazol-1-yl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide;formic acid is sourced from PubChem (CID 171694797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).