2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone

C27H29ClF4N6O3S — CID 140736706

About 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone

2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 140736706) has the molecular formula C27H29ClF4N6O3S and a molecular weight of 629.08 g/mol. Its IUPAC name is 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone
• PubChem CID: 140736706
• Molecular Formula: C27H29ClF4N6O3S
• Molecular Weight: 629.08 g/mol
• Exact Mass: 628.16
• IUPAC Name: 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone
• SMILES: CN(Cc1ccc(Cl)s1)c1nc(C2CCN(CC(=O)N3CCOCC3)CC2C(F)(F)F)nn1C(=O)c1ccccc1F
• InChI: InChI=1S/C27H29ClF4N6O3S/c1-35(14-17-6-7-22(28)42-17)26-33-24(34-38(26)25(40)19-4-2-3-5-21(19)29)18-8-9-36(15-20(18)27(30,31)32)16-23(39)37-10-12-41-13-11-37/h2-7,18,20H,8-16H2,1H3
• InChIKey: BKMZASOKNCVMDC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 83.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.08
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone (CID 140736706) is 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone is CN(Cc1ccc(Cl)s1)c1nc(C2CCN(CC(=O)N3CCOCC3)CC2C(F)(F)F)nn1C(=O)c1ccccc1F.

What is the InChIKey of 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone?

The InChIKey is BKMZASOKNCVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N6O3S/c1-35(14-17-6-7-22(28)42-17)26-33-24(34-38(26)25(40)19-4-2-3-5-21(19)29)18-8-9-36(15-20(18)27(30,31)32)16-23(39)37-10-12-41-13-11-37/h2-7,18,20H,8-16H2,1H3.

What are the key properties of 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone?

2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 629.08 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2-fluorobenzoyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 140736706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).