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

C30H32F6N4O3S — CID 59006739

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 59006739) has the molecular formula C30H32F6N4O3S and a molecular weight of 642.67 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 59006739
• Molecular Formula: C30H32F6N4O3S
• Molecular Weight: 642.67 g/mol
• Exact Mass: 642.21
• IUPAC Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: CC(=O)N1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H32F6N4O3S/c1-19(41)38-12-10-22(11-13-38)37-23-4-3-5-24(18-23)44-25-8-6-21(27(29(31,32)33)28(25)30(34,35)36)7-9-26(43)40-16-14-39(15-17-40)20(2)42/h3-9,18,22,37H,10-17H2,1-2H3/b9-7+
• InChIKey: LYEOYAQXXVTTLX-VQHVLOKHSA-N
• XLogP: 6.00
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.67
LogP ≤ 5	6.00
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 (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 59006739) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is CC(=O)N1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1.

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

The InChIKey is LYEOYAQXXVTTLX-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H32F6N4O3S/c1-19(41)38-12-10-22(11-13-38)37-23-4-3-5-24(18-23)44-25-8-6-21(27(29(31,32)33)28(25)30(34,35)36)7-9-26(43)40-16-14-39(15-17-40)20(2)42/h3-9,18,22,37H,10-17H2,1-2H3/b9-7+.

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

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 642.67 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 59006739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).