4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide

C24H26F3N7O3 — CID 66686364

IUPAC4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
SMILESCn1cc(C(=O)C2CCN(C(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C24H26F3N7O3/c1-32-14-17(13-30-32)20(35)16-7-11-33(12-8-16)23(37)29-10-9-28-22(36)19-15-34(18-5-3-2-4-6-18)31-21(19)24(25,26)27/h2-6,13-16H,7-12H2,1H3,(H,28,36)(H,29,37)
InChIKeyGREKKOKUKBQRDS-UHFFFAOYSA-N
MW517.51 g/mol
LogP2.66
Rot. Bonds7

About 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide

4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide (PubChem CID 66686364) has the molecular formula C24H26F3N7O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
PubChem CID66686364
Molecular FormulaC24H26F3N7O3
Molecular Weight517.51 g/mol
Exact Mass517.20
IUPAC Name4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
SMILESCn1cc(C(=O)C2CCN(C(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C24H26F3N7O3/c1-32-14-17(13-30-32)20(35)16-7-11-33(12-8-16)23(37)29-10-9-28-22(36)19-15-34(18-5-3-2-4-6-18)31-21(19)24(25,26)27/h2-6,13-16H,7-12H2,1H3,(H,28,36)(H,29,37)
InChIKeyGREKKOKUKBQRDS-UHFFFAOYSA-N
XLogP2.66
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide (CID 66686364) is 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide is Cn1cc(C(=O)C2CCN(C(=O)NCCNC(=O)c3cn(-c4ccccc4)nc3C(F)(F)F)CC2)cn1.
What is the InChIKey of 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The InChIKey is GREKKOKUKBQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3/c1-32-14-17(13-30-32)20(35)16-7-11-33(12-8-16)23(37)29-10-9-28-22(36)19-15-34(18-5-3-2-4-6-18)31-21(19)24(25,26)27/h2-6,13-16H,7-12H2,1H3,(H,28,36)(H,29,37).
What are the key properties of 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 66686364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).