methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H27BrF3N5O3 — CID 66621043

IUPACmethyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCN(CC(F)(F)F)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C22H27BrF3N5O3/c1-13(2)18(29-21(33)34-3)20(32)31-9-8-30(12-22(24,25)26)11-17(31)19-27-10-16(28-19)14-4-6-15(23)7-5-14/h4-7,10,13,17-18H,8-9,11-12H2,1-3H3,(H,27,28)(H,29,33)
InChIKeyIUACGFOPKMCVHQ-UHFFFAOYSA-N
MW546.39 g/mol
LogP3.97
Rot. Bonds6

About methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66621043) has the molecular formula C22H27BrF3N5O3 and a molecular weight of 546.39 g/mol. Its IUPAC name is methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID66621043
Molecular FormulaC22H27BrF3N5O3
Molecular Weight546.39 g/mol
Exact Mass545.12
IUPAC Namemethyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCN(CC(F)(F)F)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C22H27BrF3N5O3/c1-13(2)18(29-21(33)34-3)20(32)31-9-8-30(12-22(24,25)26)11-17(31)19-27-10-16(28-19)14-4-6-15(23)7-5-14/h4-7,10,13,17-18H,8-9,11-12H2,1-3H3,(H,27,28)(H,29,33)
InChIKeyIUACGFOPKMCVHQ-UHFFFAOYSA-N
XLogP3.97
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71580827
trans-4-[4-(3-bromo-phenyl)-1H-imidazol-2-yl]-cyclohexane-carboxylic acid (2-oxo-propyl) amide
CID 11315661
butyl N-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439663
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-2-carboxamide
CID 44589485
(S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)acetamide
CID 44589488
methyl N-[(1S)-2-methyl-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]propyl]carbamate
CID 54759901
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 68046254
methyl N-[(2S)-4-methyl-1-oxo-1-[(2S)-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 68046294
methyl N-[(2S)-1-[(2S)-2-[5-(4-aminophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71580308
methyl N-[(2S)-1-[(2S)-2-[5-(4-azidophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71580631
2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
CID 24791198
(S)-N-(1-(5-(4-bromophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589556

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66621043) is methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCN(CC(F)(F)F)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IUACGFOPKMCVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF3N5O3/c1-13(2)18(29-21(33)34-3)20(32)31-9-8-30(12-22(24,25)26)11-17(31)19-27-10-16(28-19)14-4-6-15(23)7-5-14/h4-7,10,13,17-18H,8-9,11-12H2,1-3H3,(H,27,28)(H,29,33).
What are the key properties of methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 546.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66621043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).