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

C21H27BrF3N5O3 — CID 70831168

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

methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70831168) has the molecular formula C21H27BrF3N5O3 and a molecular weight of 534.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70831168
• Molecular Formula: C21H27BrF3N5O3
• Molecular Weight: 534.38 g/mol
• Exact Mass: 533.12
• IUPAC Name: methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C
• InChI: InChI=1S/C21H27BrF3N5O3/c1-12(2)17(28-20(32)33-3)19(31)30-11-29(10-21(23,24)25)9-16(30)18-26-8-15(27-18)13-4-6-14(22)7-5-13/h4-7,12,15-17H,8-11H2,1-3H3,(H,26,27)(H,28,32)/t15?,16-,17-/m0/s1
• InChIKey: OMRLNWJSUWJSFC-BSOSBYQFSA-N
• XLogP: 2.91
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.38
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70831168) is methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OMRLNWJSUWJSFC-BSOSBYQFSA-N. The full InChI is InChI=1S/C21H27BrF3N5O3/c1-12(2)17(28-20(32)33-3)19(31)30-11-29(10-21(23,24)25)9-16(30)18-26-8-15(27-18)13-4-6-14(22)7-5-13/h4-7,12,15-17H,8-11H2,1-3H3,(H,26,27)(H,28,32)/t15?,16-,17-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 534.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).