1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one

C30H34F6N4O3S — CID 87837086

About 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one

1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one (PubChem CID 87837086) has the molecular formula C30H34F6N4O3S and a molecular weight of 644.68 g/mol. Its IUPAC name is 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
• PubChem CID: 87837086
• Molecular Formula: C30H34F6N4O3S
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.23
• IUPAC Name: 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
• SMILES: CN(C)CC(=O)N1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H34F6N4O3S/c1-38(2)19-26(42)40-12-8-20(9-13-40)37-21-4-3-5-22(18-21)44-25-7-6-23(24(41)10-11-39-14-16-43-17-15-39)27(29(31,32)33)28(25)30(34,35)36/h3-7,10-11,18,20,37H,8-9,12-17,19H2,1-2H3
• InChIKey: LARDIQIZCBWGRM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?

The IUPAC name of 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one (CID 87837086) is 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one is CN(C)CC(=O)N1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?

The InChIKey is LARDIQIZCBWGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O3S/c1-38(2)19-26(42)40-12-8-20(9-13-40)37-21-4-3-5-22(18-21)44-25-7-6-23(24(41)10-11-39-14-16-43-17-15-39)27(29(31,32)33)28(25)30(34,35)36/h3-7,10-11,18,20,37H,8-9,12-17,19H2,1-2H3.

What are the key properties of 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?

1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one has a molecular weight of 644.68 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 87837086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).