4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

C22H16F3N3OS — CID 2811548

IUPAC4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1
InChIInChI=1S/C22H16F3N3OS/c1-14-4-6-15(7-5-14)21(29)26-16-8-10-17(11-9-16)28-18(19-3-2-12-30-19)13-20(27-28)22(23,24)25/h2-13H,1H3,(H,26,29)
InChIKeyZVMRPJHYZJDHRD-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.18
Rot. Bonds4

About 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide

4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 2811548) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
PubChem CID2811548
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1
InChIInChI=1S/C22H16F3N3OS/c1-14-4-6-15(7-5-14)21(29)26-16-8-10-17(11-9-16)28-18(19-3-2-12-30-19)13-20(27-28)22(23,24)25/h2-13H,1H3,(H,26,29)
InChIKeyZVMRPJHYZJDHRD-UHFFFAOYSA-N
XLogP6.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide (CID 2811548) is 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
The InChIKey is ZVMRPJHYZJDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c1-14-4-6-15(7-5-14)21(29)26-16-8-10-17(11-9-16)28-18(19-3-2-12-30-19)13-20(27-28)22(23,24)25/h2-13H,1H3,(H,26,29).
What are the key properties of 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide?
4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 427.45 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 2811548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).