(E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

C30H36F6N4O2S — CID 59006889

About (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 59006889) has the molecular formula C30H36F6N4O2S and a molecular weight of 630.70 g/mol. Its IUPAC name is (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 59006889
• Molecular Formula: C30H36F6N4O2S
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.25
• IUPAC Name: (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: CCN1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(CCO)CC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H36F6N4O2S/c1-2-38-12-10-22(11-13-38)37-23-4-3-5-24(20-23)43-25-8-6-21(27(29(31,32)33)28(25)30(34,35)36)7-9-26(42)40-16-14-39(15-17-40)18-19-41/h3-9,20,22,37,41H,2,10-19H2,1H3/b9-7+
• InChIKey: TZZQLDBYHYCSAX-VQHVLOKHSA-N
• XLogP: 5.92
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.92
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 (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one (CID 59006889) is (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is CCN1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(CCO)CC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1.

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

The InChIKey is TZZQLDBYHYCSAX-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H36F6N4O2S/c1-2-38-12-10-22(11-13-38)37-23-4-3-5-24(20-23)43-25-8-6-21(27(29(31,32)33)28(25)30(34,35)36)7-9-26(42)40-16-14-39(15-17-40)18-19-41/h3-9,20,22,37,41H,2,10-19H2,1H3/b9-7+.

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

(E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 630.70 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-[(1-ethylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59006889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).