2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C21H17F3N4O2 — CID 34759044

IUPAC2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)14-25-20(30)17-8-4-5-9-18(17)27-19(29)11-10-15-12-26-28(13-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,30)(H,27,29)/b11-10+
InChIKeyPRYOZTYOAFZDEN-ZHACJKMWSA-N
MW414.39 g/mol
LogP3.82
Rot. Bonds6

About 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 34759044) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID34759044
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)14-25-20(30)17-8-4-5-9-18(17)27-19(29)11-10-15-12-26-28(13-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,30)(H,27,29)/b11-10+
InChIKeyPRYOZTYOAFZDEN-ZHACJKMWSA-N
XLogP3.82
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.82
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 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 34759044) is 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is PRYOZTYOAFZDEN-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)14-25-20(30)17-8-4-5-9-18(17)27-19(29)11-10-15-12-26-28(13-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,25,30)(H,27,29)/b11-10+.
What are the key properties of 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 414.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 34759044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).