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

C40H42F3N5O3 — CID 169271973

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

N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide (PubChem CID 169271973) has the molecular formula C40H42F3N5O3 and a molecular weight of 697.80 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide
• PubChem CID: 169271973
• Molecular Formula: C40H42F3N5O3
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.32
• IUPAC Name: N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide
• SMILES: CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C40H42F3N5O3/c1-45(25-39-20-26-13-27(21-39)15-28(14-26)22-39)37(50)29-5-7-34(8-6-29)46-9-11-47(12-10-46)38(51)31-16-33(40(41,42)43)19-35(17-31)48-24-32(23-44-48)30-3-2-4-36(49)18-30/h2-8,16-19,23-24,26-28,49H,9-15,20-22,25H2,1H3
• InChIKey: YNHVLXJVPZAPLJ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide (CID 169271973) is N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide.

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

The canonical SMILES for N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cccc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1.

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

The InChIKey is YNHVLXJVPZAPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N5O3/c1-45(25-39-20-26-13-27(21-39)15-28(14-26)22-39)37(50)29-5-7-34(8-6-29)46-9-11-47(12-10-46)38(51)31-16-33(40(41,42)43)19-35(17-31)48-24-32(23-44-48)30-3-2-4-36(49)18-30/h2-8,16-19,23-24,26-28,49H,9-15,20-22,25H2,1H3.

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

N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide has a molecular weight of 697.80 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-4-[4-[3-[4-(3-hydroxyphenyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 169271973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).