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

C21H25BrF3N5O3 — CID 59610234

IUPACmethyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C21H25BrF3N5O3/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/h4-8,12,16-17H,9-11H2,1-3H3,(H,26,27)(H,28,32)/t16-,17-/m0/s1
InChIKeyTXWSNMGFNYUBIK-IRXDYDNUSA-N
MW532.36 g/mol
LogP3.92
Rot. Bonds6

About methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-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)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610234) has the molecular formula C21H25BrF3N5O3 and a molecular weight of 532.36 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59610234
Molecular FormulaC21H25BrF3N5O3
Molecular Weight532.36 g/mol
Exact Mass531.11
IUPAC Namemethyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CN(CC(F)(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C21H25BrF3N5O3/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/h4-8,12,16-17H,9-11H2,1-3H3,(H,26,27)(H,28,32)/t16-,17-/m0/s1
InChIKeyTXWSNMGFNYUBIK-IRXDYDNUSA-N
XLogP3.92
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 71580827
CID 71580827
CID 11315661
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CID 44439663
CID 44439663
CID 54759901
CID 54759901
CID 68046254
CID 68046254
CID 68046294
CID 68046294
CID 71580308
CID 71580308
CID 71580631
CID 71580631
CID 44589556
CID 44589556
CID 71580912
CID 71580912
CID 53258394
CID 53258394
CID 58257409
CID 58257409

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-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)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610234) is methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-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)-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)-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]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is TXWSNMGFNYUBIK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25BrF3N5O3/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/h4-8,12,16-17H,9-11H2,1-3H3,(H,26,27)(H,28,32)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-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)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 532.36 g/mol, XLogP of 3.92, 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-[(5S)-5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59610234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).