[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C28H29F3N2O2 — CID 19329553

IUPAC[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(OCc2cccc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C28H29F3N2O2/c1-2-21-9-11-26(12-10-21)35-20-23-6-3-7-24(17-23)27(34)33-15-13-32(14-16-33)19-22-5-4-8-25(18-22)28(29,30)31/h3-12,17-18H,2,13-16,19-20H2,1H3
InChIKeyIOFUDTJAHXKSAK-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.80
Rot. Bonds7

About [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19329553) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19329553
Molecular FormulaC28H29F3N2O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCCc1ccc(OCc2cccc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C28H29F3N2O2/c1-2-21-9-11-26(12-10-21)35-20-23-6-3-7-24(17-23)27(34)33-15-13-32(14-16-33)19-22-5-4-8-25(18-22)28(29,30)31/h3-12,17-18H,2,13-16,19-20H2,1H3
InChIKeyIOFUDTJAHXKSAK-UHFFFAOYSA-N
XLogP5.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329612
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19323563
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19297363
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200

Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19329553) is [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is CCc1ccc(OCc2cccc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2)cc1.
What is the InChIKey of [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is IOFUDTJAHXKSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-2-21-9-11-26(12-10-21)35-20-23-6-3-7-24(17-23)27(34)33-15-13-32(14-16-33)19-22-5-4-8-25(18-22)28(29,30)31/h3-12,17-18H,2,13-16,19-20H2,1H3.
What are the key properties of [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 482.55 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).