[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid

C33H46F3N3O4 — CID 160698243

IUPAC[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(C)C)c(C(=O)N2CCN(c3ccc(OCCCN4CCCCCCC4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H45N3O2.C2HF3O2/c1-25(2)29-15-10-26(3)24-30(29)31(35)34-21-19-33(20-22-34)27-11-13-28(14-12-27)36-23-9-18-32-16-7-5-4-6-8-17-32;3-2(4,5)1(6)7/h10-15,24-25H,4-9,16-23H2,1-3H3;(H,6,7)
InChIKeyIRHCQJGMWSZUPS-UHFFFAOYSA-N
MW605.74 g/mol
LogP6.75
Rot. Bonds8

About [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid

[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 160698243) has the molecular formula C33H46F3N3O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID160698243
Molecular FormulaC33H46F3N3O4
Molecular Weight605.74 g/mol
Exact Mass605.34
IUPAC Name[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(C)C)c(C(=O)N2CCN(c3ccc(OCCCN4CCCCCCC4)cc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H45N3O2.C2HF3O2/c1-25(2)29-15-10-26(3)24-30(29)31(35)34-21-19-33(20-22-34)27-11-13-28(14-12-27)36-23-9-18-32-16-7-5-4-6-8-17-32;3-2(4,5)1(6)7/h10-15,24-25H,4-9,16-23H2,1-3H3;(H,6,7)
InChIKeyIRHCQJGMWSZUPS-UHFFFAOYSA-N
XLogP6.75
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 160698243) is [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(C)C)c(C(=O)N2CCN(c3ccc(OCCCN4CCCCCCC4)cc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IRHCQJGMWSZUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O2.C2HF3O2/c1-25(2)29-15-10-26(3)24-30(29)31(35)34-21-19-33(20-22-34)27-11-13-28(14-12-27)36-23-9-18-32-16-7-5-4-6-8-17-32;3-2(4,5)1(6)7/h10-15,24-25H,4-9,16-23H2,1-3H3;(H,6,7).
What are the key properties of [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
[4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 605.74 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(azocan-1-yl)propoxy]phenyl]piperazin-1-yl]-(5-methyl-2-propan-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160698243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).