1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

C31H34F3N5O5S — CID 99675891

About 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 99675891) has the molecular formula C31H34F3N5O5S and a molecular weight of 645.70 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 99675891
• Molecular Formula: C31H34F3N5O5S
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.22
• IUPAC Name: 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C31H34F3N5O5S/c1-42-23-9-10-27(43-2)24(18-23)26-19-25(28-4-3-17-45-28)36-39(26)29(40)20-38(12-11-37-13-15-44-16-14-37)30(41)35-22-7-5-21(6-8-22)31(32,33)34/h3-10,17-18,26H,11-16,19-20H2,1-2H3,(H,35,41)/t26-/m0/s1
• InChIKey: YTIDIHLAPIZMCZ-SANMLTNESA-N
• XLogP: 5.33
• TPSA: 95.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 99675891) is 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(OC)c([C@@H]2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is YTIDIHLAPIZMCZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H34F3N5O5S/c1-42-23-9-10-27(43-2)24(18-23)26-19-25(28-4-3-17-45-28)36-39(26)29(40)20-38(12-11-37-13-15-44-16-14-37)30(41)35-22-7-5-21(6-8-22)31(32,33)34/h3-10,17-18,26H,11-16,19-20H2,1-2H3,(H,35,41)/t26-/m0/s1.

What are the key properties of 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?

1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 645.70 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 99675891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).