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

C29H28F4N4O3S — CID 98439384

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

N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98439384) has the molecular formula C29H28F4N4O3S and a molecular weight of 588.63 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-fluorophenyl)-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-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 98439384
• Molecular Formula: C29H28F4N4O3S
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1F
• InChI: InChI=1S/C29H28F4N4O3S/c30-23-5-2-1-4-22(23)25-18-24(26-6-3-17-41-26)34-37(25)27(38)19-36(12-11-35-13-15-40-16-14-35)28(39)20-7-9-21(10-8-20)29(31,32)33/h1-10,17,25H,11-16,18-19H2/t25-/m0/s1
• InChIKey: FCSLOTACPKEWFL-VWLOTQADSA-N
• XLogP: 5.06
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-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-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide (CID 98439384) is N-[2-[(3S)-3-(2-fluorophenyl)-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-[(3S)-3-(2-fluorophenyl)-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-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is O=C(c1ccc(C(F)(F)F)cc1)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1F.

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

The InChIKey is FCSLOTACPKEWFL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F4N4O3S/c30-23-5-2-1-4-22(23)25-18-24(26-6-3-17-41-26)34-37(25)27(38)19-36(12-11-35-13-15-40-16-14-35)28(39)20-7-9-21(10-8-20)29(31,32)33/h1-10,17,25H,11-16,18-19H2/t25-/m0/s1.

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

N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 588.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98439384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).