4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide

C26H15ClF9N3O2 — CID 59631895

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C26H15ClF9N3O2/c27-18-3-1-2-4-19(18)39-20(13-21(38-39)24(28,29)30)14-5-7-15(8-6-14)22(40)37-17-11-9-16(10-12-17)23(41,25(31,32)33)26(34,35)36/h1-13,41H,(H,37,40)
InChIKeyNVYZNSYJNWKGPP-UHFFFAOYSA-N
MW607.86 g/mol
LogP7.78
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide (PubChem CID 59631895) has the molecular formula C26H15ClF9N3O2 and a molecular weight of 607.86 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
PubChem CID59631895
Molecular FormulaC26H15ClF9N3O2
Molecular Weight607.86 g/mol
Exact Mass607.07
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C26H15ClF9N3O2/c27-18-3-1-2-4-19(18)39-20(13-21(38-39)24(28,29)30)14-5-7-15(8-6-14)22(40)37-17-11-9-16(10-12-17)23(41,25(31,32)33)26(34,35)36/h1-13,41H,(H,37,40)
InChIKeyNVYZNSYJNWKGPP-UHFFFAOYSA-N
XLogP7.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide (CID 59631895) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide is O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
The InChIKey is NVYZNSYJNWKGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF9N3O2/c27-18-3-1-2-4-19(18)39-20(13-21(38-39)24(28,29)30)14-5-7-15(8-6-14)22(40)37-17-11-9-16(10-12-17)23(41,25(31,32)33)26(34,35)36/h1-13,41H,(H,37,40).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide has a molecular weight of 607.86 g/mol, XLogP of 7.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide is sourced from PubChem (CID 59631895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).