3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C31H32F2N4O3 — CID 98440122

About 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 98440122) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 98440122
• Molecular Formula: C31H32F2N4O3
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C31H32F2N4O3/c1-22-9-11-23(12-10-22)29-20-28(26-7-2-3-8-27(26)33)34-37(29)30(38)21-36(14-13-35-15-17-40-18-16-35)31(39)24-5-4-6-25(32)19-24/h2-12,19,29H,13-18,20-21H2,1H3/t29-/m1/s1
• InChIKey: ZCWLDJPNLQHNAO-GDLZYMKVSA-N
• XLogP: 4.43
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 98440122) is 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1.

What is the InChIKey of 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is ZCWLDJPNLQHNAO-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-22-9-11-23(12-10-22)29-20-28(26-7-2-3-8-27(26)33)34-37(29)30(38)21-36(14-13-35-15-17-40-18-16-35)31(39)24-5-4-6-25(32)19-24/h2-12,19,29H,13-18,20-21H2,1H3/t29-/m1/s1.

What are the key properties of 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 546.62 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[(3R)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 98440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).