3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C25H25F3N4O2 — CID 24600346

IUPAC3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C25H25F3N4O2/c1-16-7-9-19(10-8-16)14-32-18(3)22(17(2)31-32)11-12-23(33)30-21-6-4-5-20(13-21)24(34)29-15-25(26,27)28/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33)/b12-11+
InChIKeyNWBOZCOAMATQFN-VAWYXSNFSA-N
MW470.50 g/mol
LogP4.80
Rot. Bonds7

About 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 24600346) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID24600346
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C25H25F3N4O2/c1-16-7-9-19(10-8-16)14-32-18(3)22(17(2)31-32)11-12-23(33)30-21-6-4-5-20(13-21)24(34)29-15-25(26,27)28/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33)/b12-11+
InChIKeyNWBOZCOAMATQFN-VAWYXSNFSA-N
XLogP4.80
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 24600346) is 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)c2C)cc1.
What is the InChIKey of 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NWBOZCOAMATQFN-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-16-7-9-19(10-8-16)14-32-18(3)22(17(2)31-32)11-12-23(33)30-21-6-4-5-20(13-21)24(34)29-15-25(26,27)28/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33)/b12-11+.
What are the key properties of 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 470.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 24600346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).