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

C27H29F6N3O2S — CID 87836046

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

1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one (PubChem CID 87836046) has the molecular formula C27H29F6N3O2S and a molecular weight of 573.60 g/mol. Its IUPAC name is 1-[4-[3-[(1-methylpiperidin-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-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
• PubChem CID: 87836046
• Molecular Formula: C27H29F6N3O2S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.19
• IUPAC Name: 1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one
• SMILES: CN1CCC(Nc2cccc(Sc3ccc(C(=O)C=CN4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H29F6N3O2S/c1-35-10-7-18(8-11-35)34-19-3-2-4-20(17-19)39-23-6-5-21(22(37)9-12-36-13-15-38-16-14-36)24(26(28,29)30)25(23)27(31,32)33/h2-6,9,12,17-18,34H,7-8,10-11,13-16H2,1H3
• InChIKey: XOEIZNNVGIPKNS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	6.41
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 1-[4-[3-[(1-methylpiperidin-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-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one (CID 87836046) is 1-[4-[3-[(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one is CN1CCC(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-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one?

The InChIKey is XOEIZNNVGIPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O2S/c1-35-10-7-18(8-11-35)34-19-3-2-4-20(17-19)39-23-6-5-21(22(37)9-12-36-13-15-38-16-14-36)24(26(28,29)30)25(23)27(31,32)33/h2-6,9,12,17-18,34H,7-8,10-11,13-16H2,1H3.

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

1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one has a molecular weight of 573.60 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(1-methylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 87836046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).