tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate

C22H30BrF3N2O3 — CID 163259816

IUPACtert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate
SMILESCN(C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H30BrF3N2O3/c1-21(2,3)31-20(30)27-13-14-5-7-16(8-6-14)19(29)28(4)18(22(24,25)26)15-9-11-17(23)12-10-15/h9-12,14,16,18H,5-8,13H2,1-4H3,(H,27,30)/t14?,16?,18-/m0/s1
InChIKeyLIDAYNXDTNYIHK-PVARCSIZSA-N
MW507.39 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 163259816) has the molecular formula C22H30BrF3N2O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate
PubChem CID163259816
Molecular FormulaC22H30BrF3N2O3
Molecular Weight507.39 g/mol
Exact Mass506.14
IUPAC Nametert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate
SMILESCN(C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C22H30BrF3N2O3/c1-21(2,3)31-20(30)27-13-14-5-7-16(8-6-14)19(29)28(4)18(22(24,25)26)15-9-11-17(23)12-10-15/h9-12,14,16,18H,5-8,13H2,1-4H3,(H,27,30)/t14?,16?,18-/m0/s1
InChIKeyLIDAYNXDTNYIHK-PVARCSIZSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate (CID 163259816) is tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate is CN(C(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is LIDAYNXDTNYIHK-PVARCSIZSA-N. The full InChI is InChI=1S/C22H30BrF3N2O3/c1-21(2,3)31-20(30)27-13-14-5-7-16(8-6-14)19(29)28(4)18(22(24,25)26)15-9-11-17(23)12-10-15/h9-12,14,16,18H,5-8,13H2,1-4H3,(H,27,30)/t14?,16?,18-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 507.39 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 163259816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).