4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

C35H30F3N5O4 — CID 169270978

About 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide

4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 169270978) has the molecular formula C35H30F3N5O4 and a molecular weight of 641.65 g/mol. Its IUPAC name is 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
• PubChem CID: 169270978
• Molecular Formula: C35H30F3N5O4
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.22
• IUPAC Name: 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4cc(-n5cc(-c6cccc(O)c6)cn5)cc(C(F)(F)F)c4)CC3)cc2)cc1
• InChI: InChI=1S/C35H30F3N5O4/c1-47-32-11-7-28(8-12-32)40-33(45)23-5-9-29(10-6-23)41-13-15-42(16-14-41)34(46)25-17-27(35(36,37)38)20-30(18-25)43-22-26(21-39-43)24-3-2-4-31(44)19-24/h2-12,17-22,44H,13-16H2,1H3,(H,40,45)
• InChIKey: HFCMUNFPNHAHJU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?

The IUPAC name of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide (CID 169270978) is 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide.

What is the SMILES notation for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?

The canonical SMILES for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(N3CCN(C(=O)c4cc(-n5cc(-c6cccc(O)c6)cn5)cc(C(F)(F)F)c4)CC3)cc2)cc1.

What is the InChIKey of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?

The InChIKey is HFCMUNFPNHAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O4/c1-47-32-11-7-28(8-12-32)40-33(45)23-5-9-29(10-6-23)41-13-15-42(16-14-41)34(46)25-17-27(35(36,37)38)20-30(18-25)43-22-26(21-39-43)24-3-2-4-31(44)19-24/h2-12,17-22,44H,13-16H2,1H3,(H,40,45).

What are the key properties of 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide?

4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 641.65 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 169270978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).