(E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C31H34Cl2F3N3O4 — CID 44526836

About (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

(E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 44526836) has the molecular formula C31H34Cl2F3N3O4 and a molecular weight of 640.53 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44526836
• Molecular Formula: C31H34Cl2F3N3O4
• Molecular Weight: 640.53 g/mol
• Exact Mass: 639.19
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33Cl2N3O2.C2HF3O2/c30-25-7-5-20(17-26(25)31)6-8-29(36)34-15-11-22(12-16-34)28(35)19-33-13-9-21(10-14-33)24-18-32-27-4-2-1-3-23(24)27;3-2(4,5)1(6)7/h1-8,17-18,21-22,28,32,35H,9-16,19H2;(H,6,7)/b8-6+
• InChIKey: AZDZOWVPWIWFAA-WVLIHFOGSA-N
• XLogP: 6.60
• TPSA: 96.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 44526836) is (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(C(O)CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is AZDZOWVPWIWFAA-WVLIHFOGSA-N. The full InChI is InChI=1S/C29H33Cl2N3O2.C2HF3O2/c30-25-7-5-20(17-26(25)31)6-8-29(36)34-15-11-22(12-16-34)28(35)19-33-13-9-21(10-14-33)24-18-32-27-4-2-1-3-23(24)27;3-2(4,5)1(6)7/h1-8,17-18,21-22,28,32,35H,9-16,19H2;(H,6,7)/b8-6+;.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

(E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 640.53 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[1-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).