3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide

C28H22F3N5O — CID 155530863

IUPAC3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(-n5ccnc5C)cc(C(F)(F)F)c4)c3)n[nH]2)cc1
InChIInChI=1S/C28H22F3N5O/c1-17-6-8-19(9-7-17)25-16-26(35-34-25)20-4-3-5-23(13-20)33-27(37)21-12-22(28(29,30)31)15-24(14-21)36-11-10-32-18(36)2/h3-16H,1-2H3,(H,33,37)(H,34,35)
InChIKeyJWTHYBNVHVSYMC-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.82
Rot. Bonds5

About 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide

3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 155530863) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID155530863
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(-n5ccnc5C)cc(C(F)(F)F)c4)c3)n[nH]2)cc1
InChIInChI=1S/C28H22F3N5O/c1-17-6-8-19(9-7-17)25-16-26(35-34-25)20-4-3-5-23(13-20)33-27(37)21-12-22(28(29,30)31)15-24(14-21)36-11-10-32-18(36)2/h3-16H,1-2H3,(H,33,37)(H,34,35)
InChIKeyJWTHYBNVHVSYMC-UHFFFAOYSA-N
XLogP6.82
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 155530863) is 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(-c2cc(-c3cccc(NC(=O)c4cc(-n5ccnc5C)cc(C(F)(F)F)c4)c3)n[nH]2)cc1.
What is the InChIKey of 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is JWTHYBNVHVSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c1-17-6-8-19(9-7-17)25-16-26(35-34-25)20-4-3-5-23(13-20)33-27(37)21-12-22(28(29,30)31)15-24(14-21)36-11-10-32-18(36)2/h3-16H,1-2H3,(H,33,37)(H,34,35).
What are the key properties of 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide?
3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)-N-[3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155530863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).