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IHYVCWMRZWUYDY-UHFFFAOYSA-N

C23H17F3N4O — CID 122183740

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C23H17F3N4O/c1-15-7-8-20(29-22(31)16-4-2-6-19(10-16)23(24,25)26)11-21(15)30-14-18(13-28-30)17-5-3-9-27-12-17/h2-14H,1H3,(H,29,31)
InChIKeyIHYVCWMRZWUYDY-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.51
Rot. Bonds4

About IHYVCWMRZWUYDY-UHFFFAOYSA-N

IHYVCWMRZWUYDY-UHFFFAOYSA-N (PubChem CID 122183740) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameIHYVCWMRZWUYDY-UHFFFAOYSA-N
PubChem CID122183740
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC NameN-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C23H17F3N4O/c1-15-7-8-20(29-22(31)16-4-2-6-19(10-16)23(24,25)26)11-21(15)30-14-18(13-28-30)17-5-3-9-27-12-17/h2-14H,1H3,(H,29,31)
InChIKeyIHYVCWMRZWUYDY-UHFFFAOYSA-N
XLogP5.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of IHYVCWMRZWUYDY-UHFFFAOYSA-N?
The IUPAC name of IHYVCWMRZWUYDY-UHFFFAOYSA-N (CID 122183740) is N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for IHYVCWMRZWUYDY-UHFFFAOYSA-N?
The canonical SMILES for IHYVCWMRZWUYDY-UHFFFAOYSA-N is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)cn1.
What is the InChIKey of IHYVCWMRZWUYDY-UHFFFAOYSA-N?
The InChIKey is IHYVCWMRZWUYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-15-7-8-20(29-22(31)16-4-2-6-19(10-16)23(24,25)26)11-21(15)30-14-18(13-28-30)17-5-3-9-27-12-17/h2-14H,1H3,(H,29,31).
What are the key properties of IHYVCWMRZWUYDY-UHFFFAOYSA-N?
IHYVCWMRZWUYDY-UHFFFAOYSA-N has a molecular weight of 422.41 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for IHYVCWMRZWUYDY-UHFFFAOYSA-N is sourced from PubChem (CID 122183740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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