2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one

C31H35F6N3O3S — CID 87836654

About 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one (PubChem CID 87836654) has the molecular formula C31H35F6N3O3S and a molecular weight of 643.69 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one
• PubChem CID: 87836654
• Molecular Formula: C31H35F6N3O3S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.23
• IUPAC Name: 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)N1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H35F6N3O3S/c1-29(2,3)28(42)40-13-9-20(10-14-40)38-21-5-4-6-22(19-21)44-25-8-7-23(24(41)11-12-39-15-17-43-18-16-39)26(30(32,33)34)27(25)31(35,36)37/h4-8,11-12,19-20,38H,9-10,13-18H2,1-3H3
• InChIKey: BXEHKBHIANWXEF-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one (CID 87836654) is 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1.

What is the InChIKey of 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one?

The InChIKey is BXEHKBHIANWXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6N3O3S/c1-29(2,3)28(42)40-13-9-20(10-14-40)38-21-5-4-6-22(19-21)44-25-8-7-23(24(41)11-12-39-15-17-43-18-16-39)26(30(32,33)34)27(25)31(35,36)37/h4-8,11-12,19-20,38H,9-10,13-18H2,1-3H3.

What are the key properties of 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one?

2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one has a molecular weight of 643.69 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[4-[3-[4-(3-morpholin-4-ylprop-2-enoyl)-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 87836654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).