methyl N-[(2S)-1-[(2S)-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 59610404

About methyl N-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-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 59610404) has the molecular formula C22H27BrF3N5O3 and a molecular weight of 546.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-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 Name: methyl N-[(2S)-1-[(2S)-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: 59610404
• Molecular Formula: C22H27BrF3N5O3
• Molecular Weight: 546.39 g/mol
• Exact Mass: 545.12
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: 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)/t17-,18-/m0/s1
• InChIKey: IUACGFOPKMCVHQ-ROUUACIJSA-N
• XLogP: 3.97
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610404) is methyl N-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-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)N[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-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-ROUUACIJSA-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)/t17-,18-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-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-[(2S)-1-[(2S)-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 59610404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).