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

C22H29BrF3N5O3 — CID 70831165

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C22H29BrF3N5O3/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/h4-7,13,16-18H,8-12H2,1-3H3,(H,27,28)(H,29,33)/t16?,17-,18-/m0/s1
InChIKeyFCKVLLIBIVKRMW-FQECFTEESA-N
MW548.40 g/mol
LogP2.95
Rot. Bonds6

About methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70831165) has the molecular formula C22H29BrF3N5O3 and a molecular weight of 548.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70831165
Molecular FormulaC22H29BrF3N5O3
Molecular Weight548.40 g/mol
Exact Mass547.14
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C22H29BrF3N5O3/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/h4-7,13,16-18H,8-12H2,1-3H3,(H,27,28)(H,29,33)/t16?,17-,18-/m0/s1
InChIKeyFCKVLLIBIVKRMW-FQECFTEESA-N
XLogP2.95
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70831165) is methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-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)-4,5-dihydro-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]1C1=NCC(c2ccc(Br)cc2)N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FCKVLLIBIVKRMW-FQECFTEESA-N. The full InChI is InChI=1S/C22H29BrF3N5O3/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/h4-7,13,16-18H,8-12H2,1-3H3,(H,27,28)(H,29,33)/t16?,17-,18-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-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)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 548.40 g/mol, XLogP of 2.95, 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-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70831165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).