[4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid

C34H42F3N3O4 — CID 160543543

IUPAC[4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCC1CCC(C)N(CCCOc2ccc(N3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N3O2.C2HF3O2/c1-3-26-13-12-25(2)35(24-26)18-7-23-37-29-16-14-28(15-17-29)33-19-21-34(22-20-33)32(36)31-11-6-9-27-8-4-5-10-30(27)31;3-2(4,5)1(6)7/h4-6,8-11,14-17,25-26H,3,7,12-13,18-24H2,1-2H3;(H,6,7)
InChIKeyBWIWZBAGPCCRLF-UHFFFAOYSA-N
MW613.72 g/mol
LogP6.71
Rot. Bonds8

About [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid

[4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 160543543) has the molecular formula C34H42F3N3O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID160543543
Molecular FormulaC34H42F3N3O4
Molecular Weight613.72 g/mol
Exact Mass613.31
IUPAC Name[4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCC1CCC(C)N(CCCOc2ccc(N3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41N3O2.C2HF3O2/c1-3-26-13-12-25(2)35(24-26)18-7-23-37-29-16-14-28(15-17-29)33-19-21-34(22-20-33)32(36)31-11-6-9-27-8-4-5-10-30(27)31;3-2(4,5)1(6)7/h4-6,8-11,14-17,25-26H,3,7,12-13,18-24H2,1-2H3;(H,6,7)
InChIKeyBWIWZBAGPCCRLF-UHFFFAOYSA-N
XLogP6.71
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 56.71
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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Related Compounds

[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
[2-(4-butoxyphenyl)quinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5093684
2-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]phenoxy]acetic acid
CID 22399413
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(2-phenoxyethoxy)phenyl]methanone
CID 46797418
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 41443867
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
[4-(ethylaminomethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 119645989
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741
2,2-difluoro-2-[4-hydroxy-1-(naphthalene-1-carbonyl)piperidin-4-yl]acetic acid
CID 138014409
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 172740266
(5-fluoro-1-methylindol-3-yl)-[4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]methanone
CID 174480797

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 160543543) is [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid is CCC1CCC(C)N(CCCOc2ccc(N3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BWIWZBAGPCCRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2.C2HF3O2/c1-3-26-13-12-25(2)35(24-26)18-7-23-37-29-16-14-28(15-17-29)33-19-21-34(22-20-33)32(36)31-11-6-9-27-8-4-5-10-30(27)31;3-2(4,5)1(6)7/h4-6,8-11,14-17,25-26H,3,7,12-13,18-24H2,1-2H3;(H,6,7).
What are the key properties of [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 613.72 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(5-ethyl-2-methylpiperidin-1-yl)propoxy]phenyl]piperazin-1-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160543543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).