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

C31H33F6N3O4S — CID 59006915

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

(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 59006915) has the molecular formula C31H33F6N3O4S and a molecular weight of 657.68 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 59006915
• Molecular Formula: C31H33F6N3O4S
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.21
• IUPAC Name: (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(Sc2cccc(NC3CCN(C(=O)C4CCCO4)CC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C31H33F6N3O4S/c32-30(33,34)27-20(7-9-26(41)39-14-17-43-18-15-39)6-8-25(28(27)31(35,36)37)45-23-4-1-3-22(19-23)38-21-10-12-40(13-11-21)29(42)24-5-2-16-44-24/h1,3-4,6-9,19,21,24,38H,2,5,10-18H2/b9-7+
• InChIKey: KTHKRYGSUAURAE-VQHVLOKHSA-N
• XLogP: 6.33
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	6.33
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 (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 59006915) is (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(Sc2cccc(NC3CCN(C(=O)C4CCCO4)CC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1.

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

The InChIKey is KTHKRYGSUAURAE-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H33F6N3O4S/c32-30(33,34)27-20(7-9-26(41)39-14-17-43-18-15-39)6-8-25(28(27)31(35,36)37)45-23-4-1-3-22(19-23)38-21-10-12-40(13-11-21)29(42)24-5-2-16-44-24/h1,3-4,6-9,19,21,24,38H,2,5,10-18H2/b9-7+.

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

(E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 657.68 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-morpholin-4-yl-3-[4-[3-[[1-(oxolane-2-carbonyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 59006915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).