N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide

C28H29F3N4O3S2 — CID 98408537

About N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide

N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98408537) has the molecular formula C28H29F3N4O3S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 98408537
• Molecular Formula: C28H29F3N4O3S2
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.16
• IUPAC Name: N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• SMILES: Cc1ccsc1[C@H]1CC(c2cccs2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H29F3N4O3S2/c1-19-8-16-40-26(19)23-17-22(24-3-2-15-39-24)32-35(23)25(36)18-34(10-9-33-11-13-38-14-12-33)27(37)20-4-6-21(7-5-20)28(29,30)31/h2-8,15-16,23H,9-14,17-18H2,1H3/t23-/m1/s1
• InChIKey: ZMMBHHHXUDYRMX-HSZRJFAPSA-N
• XLogP: 5.29
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (CID 98408537) is N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is Cc1ccsc1[C@H]1CC(c2cccs2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is ZMMBHHHXUDYRMX-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29F3N4O3S2/c1-19-8-16-40-26(19)23-17-22(24-3-2-15-39-24)32-35(23)25(36)18-34(10-9-33-11-13-38-14-12-33)27(37)20-4-6-21(7-5-20)28(29,30)31/h2-8,15-16,23H,9-14,17-18H2,1H3/t23-/m1/s1.

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

N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 590.69 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98408537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).