[4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H33F3N4O2 — CID 58589194

IUPAC[4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCc2cnc(C)n2C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C28H33F3N4O2/c1-18-19(2)26(37-17-24-16-32-21(4)33(24)5)11-10-25(18)20(3)34-12-14-35(15-13-34)27(36)22-6-8-23(9-7-22)28(29,30)31/h6-11,16,20H,12-15,17H2,1-5H3/t20-/m1/s1
InChIKeyRSFUJQSMBGUKBR-HXUWFJFHSA-N
MW514.59 g/mol
LogP5.46
Rot. Bonds6

About [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58589194) has the molecular formula C28H33F3N4O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID58589194
Molecular FormulaC28H33F3N4O2
Molecular Weight514.59 g/mol
Exact Mass514.26
IUPAC Name[4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(OCc2cnc(C)n2C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C
InChIInChI=1S/C28H33F3N4O2/c1-18-19(2)26(37-17-24-16-32-21(4)33(24)5)11-10-25(18)20(3)34-12-14-35(15-13-34)27(36)22-6-8-23(9-7-22)28(29,30)31/h6-11,16,20H,12-15,17H2,1-5H3/t20-/m1/s1
InChIKeyRSFUJQSMBGUKBR-HXUWFJFHSA-N
XLogP5.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
CID 118189551
8-Methoxy-6-(7-(2-morpholinoethoxy)imidazo[1,2-a]pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 146273261
N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 66790670
5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
CID 118167758
5-(1-methylimidazol-4-yl)-2-[1-[(2S)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
CID 118167812
2-[1-[2-[3-Fluoro-4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
CID 132015016
N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-3-methoxy-4-methylbenzamide
CID 134364156
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-ethoxyphenyl]methyl]-3-methoxybenzamide
CID 134369629
N-(cyclopropylmethyl)-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-propan-2-yloxyphenyl]methyl]-3-methoxybenzamide
CID 134369637
N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxy-4-methylbenzamide
CID 134369708
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-N,N-dimethyl-benzamide
CID 44390142
2-[1-[2-(4-Cyclopropyloxy-3-fluorophenyl)acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
CID 145966817

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58589194) is [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCc2cnc(C)n2C)ccc([C@@H](C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C.
What is the InChIKey of [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is RSFUJQSMBGUKBR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33F3N4O2/c1-18-19(2)26(37-17-24-16-32-21(4)33(24)5)11-10-25(18)20(3)34-12-14-35(15-13-34)27(36)22-6-8-23(9-7-22)28(29,30)31/h6-11,16,20H,12-15,17H2,1-5H3/t20-/m1/s1.
What are the key properties of [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 514.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[4-[(2,3-dimethylimidazol-4-yl)methoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58589194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).