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

C29H33F6N3O2S — CID 75050308

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

1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 75050308) has the molecular formula C29H33F6N3O2S and a molecular weight of 601.66 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 75050308
• Molecular Formula: C29H33F6N3O2S
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.22
• IUPAC Name: 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: CCCN1CCC(Nc2cccc(Sc3ccc(C=CC(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H33F6N3O2S/c1-2-12-37-13-10-21(11-14-37)36-22-4-3-5-23(19-22)41-24-8-6-20(7-9-25(39)38-15-17-40-18-16-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,19,21,36H,2,10-18H2,1H3
• InChIKey: IVAMLBGGCGJJFO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 75050308) is 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is CCCN1CCC(Nc2cccc(Sc3ccc(C=CC(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1.

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

The InChIKey is IVAMLBGGCGJJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N3O2S/c1-2-12-37-13-10-21(11-14-37)36-22-4-3-5-23(19-22)41-24-8-6-20(7-9-25(39)38-15-17-40-18-16-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,19,21,36H,2,10-18H2,1H3.

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

1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 601.66 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 75050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).