(3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one

C30H36Cl2F3N5O4 — CID 166085325

About (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one

(3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one (PubChem CID 166085325) has the molecular formula C30H36Cl2F3N5O4 and a molecular weight of 658.55 g/mol. Its IUPAC name is (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one.

Molecular Properties

• Compound Name: (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one
• PubChem CID: 166085325
• Molecular Formula: C30H36Cl2F3N5O4
• Molecular Weight: 658.55 g/mol
• Exact Mass: 657.21
• IUPAC Name: (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one
• SMILES: C=C/C(=C\C(=C)Cl)C(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)c(Cl)c3)C2)CC1)C(F)(F)F
• InChI: InChI=1S/C30H36Cl2F3N5O4/c1-4-21(15-19(2)31)29(44,30(33,34)35)28(43)39-9-7-24(8-10-39)40-17-23(18-40)36-22-5-6-25(26(32)16-22)27(42)38-13-11-37(12-14-38)20(3)41/h4-6,15-16,23-24,36,44H,1-2,7-14,17-18H2,3H3/b21-15+
• InChIKey: VSDWXNJUYFPTCE-RCCKNPSSSA-N
• XLogP: 3.89
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one?

The IUPAC name of (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one (CID 166085325) is (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one.

What is the SMILES notation for (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one?

The canonical SMILES for (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one is C=C/C(=C\C(=C)Cl)C(O)(C(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)c(Cl)c3)C2)CC1)C(F)(F)F.

What is the InChIKey of (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one?

The InChIKey is VSDWXNJUYFPTCE-RCCKNPSSSA-N. The full InChI is InChI=1S/C30H36Cl2F3N5O4/c1-4-21(15-19(2)31)29(44,30(33,34)35)28(43)39-9-7-24(8-10-39)40-17-23(18-40)36-22-5-6-25(26(32)16-22)27(42)38-13-11-37(12-14-38)20(3)41/h4-6,15-16,23-24,36,44H,1-2,7-14,17-18H2,3H3/b21-15+.

What are the key properties of (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one?

(3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one has a molecular weight of 658.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-5-chloro-3-ethenyl-2-hydroxy-2-(trifluoromethyl)hexa-3,5-dien-1-one is sourced from PubChem (CID 166085325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).