3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide

C37H39F3N6O4S — CID 56643723

About 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 56643723) has the molecular formula C37H39F3N6O4S and a molecular weight of 720.82 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 56643723
• Molecular Formula: C37H39F3N6O4S
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.27
• IUPAC Name: 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
• SMILES: CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)c1
• InChI: InChI=1S/C37H39F3N6O4S/c1-44(15-16-45-17-19-50-20-18-45)35(49)27-9-5-8-26(21-27)33(47)41-31-12-11-29(46-13-3-2-4-14-46)23-30(31)34(48)43-36-42-32(24-51-36)25-7-6-10-28(22-25)37(38,39)40/h5-12,21-24H,2-4,13-20H2,1H3,(H,41,47)(H,42,43,48)
• InChIKey: PIETZCUYAUVLKS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide (CID 56643723) is 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)c1.

What is the InChIKey of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is PIETZCUYAUVLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O4S/c1-44(15-16-45-17-19-50-20-18-45)35(49)27-9-5-8-26(21-27)33(47)41-31-12-11-29(46-13-3-2-4-14-46)23-30(31)34(48)43-36-42-32(24-51-36)25-7-6-10-28(22-25)37(38,39)40/h5-12,21-24H,2-4,13-20H2,1H3,(H,41,47)(H,42,43,48).

What are the key properties of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide?

3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 720.82 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[4-piperidin-1-yl-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 56643723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).