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

C24H23F3N6O3 — CID 66686657

IUPAC3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCN(c2ccccc2)C(=O)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H23F3N6O3/c25-24(26,27)21-19(15-33(30-21)18-9-5-2-6-10-18)22(35)28-11-12-29-23(36)31-13-14-32(20(34)16-31)17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,28,35)(H,29,36)
InChIKeyMHIXDJIOQOJCMA-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.68
Rot. Bonds6

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

3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 66686657) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID66686657
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCN(c2ccccc2)C(=O)C1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H23F3N6O3/c25-24(26,27)21-19(15-33(30-21)18-9-5-2-6-10-18)22(35)28-11-12-29-23(36)31-13-14-32(20(34)16-31)17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,28,35)(H,29,36)
InChIKeyMHIXDJIOQOJCMA-UHFFFAOYSA-N
XLogP2.68
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide (CID 66686657) is 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide is O=C(NCCNC(=O)N1CCN(c2ccccc2)C(=O)C1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is MHIXDJIOQOJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c25-24(26,27)21-19(15-33(30-21)18-9-5-2-6-10-18)22(35)28-11-12-29-23(36)31-13-14-32(20(34)16-31)17-7-3-1-4-8-17/h1-10,15H,11-14,16H2,(H,28,35)(H,29,36).
What are the key properties of 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 66686657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).