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

C21H28BrF3N2O3 — CID 163259775

IUPACtert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H28BrF3N2O3/c1-20(2,3)30-19(29)26-12-13-4-6-15(7-5-13)18(28)27-17(21(23,24)25)14-8-10-16(22)11-9-14/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,26,29)(H,27,28)/t13?,15?,17-/m0/s1
InChIKeyRNICQOXZMRNUSL-PGEKIEPBSA-N
MW493.36 g/mol
LogP5.50
Rot. Bonds5

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

tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 163259775) has the molecular formula C21H28BrF3N2O3 and a molecular weight of 493.36 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID163259775
Molecular FormulaC21H28BrF3N2O3
Molecular Weight493.36 g/mol
Exact Mass492.12
IUPAC Nametert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H28BrF3N2O3/c1-20(2,3)30-19(29)26-12-13-4-6-15(7-5-13)18(28)27-17(21(23,24)25)14-8-10-16(22)11-9-14/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,26,29)(H,27,28)/t13?,15?,17-/m0/s1
InChIKeyRNICQOXZMRNUSL-PGEKIEPBSA-N
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 163259775) is tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is RNICQOXZMRNUSL-PGEKIEPBSA-N. The full InChI is InChI=1S/C21H28BrF3N2O3/c1-20(2,3)30-19(29)26-12-13-4-6-15(7-5-13)18(28)27-17(21(23,24)25)14-8-10-16(22)11-9-14/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,26,29)(H,27,28)/t13?,15?,17-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 493.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 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]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 163259775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).