N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

C30H39FN4O3 — CID 51067525

About N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 51067525) has the molecular formula C30H39FN4O3 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
• PubChem CID: 51067525
• Molecular Formula: C30H39FN4O3
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.30
• IUPAC Name: N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
• SMILES: Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1
• InChI: InChI=1S/C30H39FN4O3/c1-22-5-7-24(8-6-22)27-19-26(23-9-11-25(31)12-10-23)32-35(27)29(37)21-34(28(36)20-30(2,3)4)14-13-33-15-17-38-18-16-33/h5-12,27H,13-21H2,1-4H3
• InChIKey: HHGBEJSSMCYUJV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 65.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (CID 51067525) is N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

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

The canonical SMILES for N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is Cc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1.

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

The InChIKey is HHGBEJSSMCYUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O3/c1-22-5-7-24(8-6-22)27-19-26(23-9-11-25(31)12-10-23)32-35(27)29(37)21-34(28(36)20-30(2,3)4)14-13-33-15-17-38-18-16-33/h5-12,27H,13-21H2,1-4H3.

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

N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 522.67 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 51067525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).