3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide

C28H27ClFN3O2 — CID 19403024

About 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19403024) has the molecular formula C28H27ClFN3O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 19403024
• Molecular Formula: C28H27ClFN3O2
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.18
• IUPAC Name: 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: CC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccc(F)cc4Cl)n3)c2)cc1
• InChI: InChI=1S/C28H27ClFN3O2/c1-28(2,3)22-8-11-24(12-9-22)35-18-19-5-4-6-20(15-19)27(34)31-26-13-14-33(32-26)17-21-7-10-23(30)16-25(21)29/h4-16H,17-18H2,1-3H3,(H,31,32,34)
• InChIKey: RHCCOIXPQVZKOD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19403024) is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccc(F)cc4Cl)n3)c2)cc1.

What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?

The InChIKey is RHCCOIXPQVZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c1-28(2,3)22-8-11-24(12-9-22)35-18-19-5-4-6-20(15-19)27(34)31-26-13-14-33(32-26)17-21-7-10-23(30)16-25(21)29/h4-16H,17-18H2,1-3H3,(H,31,32,34).

What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide?

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 491.99 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19403024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).