2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid

C32H35F6N3O5S — CID 59006808

About 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid

2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid (PubChem CID 59006808) has the molecular formula C32H35F6N3O5S and a molecular weight of 687.70 g/mol. Its IUPAC name is 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid
• PubChem CID: 59006808
• Molecular Formula: C32H35F6N3O5S
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.22
• IUPAC Name: 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid
• SMILES: COCC(=O)N1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCC(CC(=O)O)CC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H35F6N3O5S/c1-46-19-27(43)41-15-11-22(12-16-41)39-23-3-2-4-24(18-23)47-25-7-5-21(29(31(33,34)35)30(25)32(36,37)38)6-8-26(42)40-13-9-20(10-14-40)17-28(44)45/h2-8,18,20,22,39H,9-17,19H2,1H3,(H,44,45)/b8-6+
• InChIKey: WHJURGFAVMJDAP-SOFGYWHQSA-N
• XLogP: 6.65
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
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-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid (CID 59006808) is 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid is COCC(=O)N1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCC(CC(=O)O)CC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1.

What is the InChIKey of 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?

The InChIKey is WHJURGFAVMJDAP-SOFGYWHQSA-N. The full InChI is InChI=1S/C32H35F6N3O5S/c1-46-19-27(43)41-15-11-22(12-16-41)39-23-3-2-4-24(18-23)47-25-7-5-21(29(31(33,34)35)30(25)32(36,37)38)6-8-26(42)40-13-9-20(10-14-40)17-28(44)45/h2-8,18,20,22,39H,9-17,19H2,1H3,(H,44,45)/b8-6+.

What are the key properties of 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid?

2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid has a molecular weight of 687.70 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-[4-[3-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59006808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).