4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide

C29H21F3N4O2 — CID 44763167

IUPAC4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide
SMILESNc1cc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H21F3N4O2/c30-29(31,32)21-6-4-5-20(17-21)26-18-27(33)36(35-26)23-13-9-19(10-14-23)28(37)34-22-11-15-25(16-12-22)38-24-7-2-1-3-8-24/h1-18H,33H2,(H,34,37)
InChIKeyXZYSLKQIWVFEHH-UHFFFAOYSA-N
MW514.51 g/mol
LogP7.18
Rot. Bonds6

About 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide

4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide (PubChem CID 44763167) has the molecular formula C29H21F3N4O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide
PubChem CID44763167
Molecular FormulaC29H21F3N4O2
Molecular Weight514.51 g/mol
Exact Mass514.16
IUPAC Name4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide
SMILESNc1cc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C29H21F3N4O2/c30-29(31,32)21-6-4-5-20(17-21)26-18-27(33)36(35-26)23-13-9-19(10-14-23)28(37)34-22-11-15-25(16-12-22)38-24-7-2-1-3-8-24/h1-18H,33H2,(H,34,37)
InChIKeyXZYSLKQIWVFEHH-UHFFFAOYSA-N
XLogP7.18
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide (CID 44763167) is 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide is Nc1cc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide?
The InChIKey is XZYSLKQIWVFEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O2/c30-29(31,32)21-6-4-5-20(17-21)26-18-27(33)36(35-26)23-13-9-19(10-14-23)28(37)34-22-11-15-25(16-12-22)38-24-7-2-1-3-8-24/h1-18H,33H2,(H,34,37).
What are the key properties of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide?
4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide has a molecular weight of 514.51 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 44763167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).