1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C27H33F3N4O3 — CID 18949422

IUPAC1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C27H33F3N4O3/c1-5-21-22(32-26(31-21)18-6-9-20(10-7-18)27(28,29)30)17-34-14-12-33(13-15-34)16-19-8-11-23(35-2)25(37-4)24(19)36-3/h6-11H,5,12-17H2,1-4H3,(H,31,32)
InChIKeyPZNKVWLXQUADFI-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.00
Rot. Bonds9

About 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 18949422) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID18949422
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C27H33F3N4O3/c1-5-21-22(32-26(31-21)18-6-9-20(10-7-18)27(28,29)30)17-34-14-12-33(13-15-34)16-19-8-11-23(35-2)25(37-4)24(19)36-3/h6-11H,5,12-17H2,1-4H3,(H,31,32)
InChIKeyPZNKVWLXQUADFI-UHFFFAOYSA-N
XLogP5.00
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 18949424
6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917002
2-[4-(trifluoromethyl)phenoxy]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55772411
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857329
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
2-(4-aminophenyl)-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916561
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine
CID 138510043
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 18949422) is 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is CCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is PZNKVWLXQUADFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-5-21-22(32-26(31-21)18-6-9-20(10-7-18)27(28,29)30)17-34-14-12-33(13-15-34)16-19-8-11-23(35-2)25(37-4)24(19)36-3/h6-11H,5,12-17H2,1-4H3,(H,31,32).
What are the key properties of 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 518.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 18949422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).