1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

C32H24F12N2O2S — CID 173268793

About 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 173268793) has the molecular formula C32H24F12N2O2S and a molecular weight of 728.60 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 173268793
• Molecular Formula: C32H24F12N2O2S
• Molecular Weight: 728.60 g/mol
• Exact Mass: 728.14
• IUPAC Name: 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CC=CCC3)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)N1CC=CCC1
• InChI: InChI=1S/C32H24F12N2O2S/c33-29(34,35)25-19(9-13-23(47)45-15-3-1-4-16-45)7-11-21(27(25)31(39,40)41)49-22-12-8-20(10-14-24(48)46-17-5-2-6-18-46)26(30(36,37)38)28(22)32(42,43)44/h1-3,5,7-14H,4,6,15-18H2
• InChIKey: SNKTYMNPXMCAHG-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.60
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 173268793) is 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(Sc2ccc(C=CC(=O)N3CC=CCC3)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F)N1CC=CCC1.

What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is SNKTYMNPXMCAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F12N2O2S/c33-29(34,35)25-19(9-13-23(47)45-15-3-1-4-16-45)7-11-21(27(25)31(39,40)41)49-22-12-8-20(10-14-24(48)46-17-5-2-6-18-46)26(30(36,37)38)28(22)32(42,43)44/h1-3,5,7-14H,4,6,15-18H2.

What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?

1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 728.60 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 173268793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).