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

C20H26BrF3N2O3 — CID 163259806

IUPACtert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H26BrF3N2O3/c1-19(2,3)29-18(28)25-15-10-6-13(7-11-15)17(27)26-16(20(22,23)24)12-4-8-14(21)9-5-12/h4-5,8-9,13,15-16H,6-7,10-11H2,1-3H3,(H,25,28)(H,26,27)/t13?,15?,16-/m0/s1
InChIKeyVCFJTVFVJVQXDD-BCLQGDPASA-N
MW479.34 g/mol
LogP5.25
Rot. Bonds4

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

tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 163259806) has the molecular formula C20H26BrF3N2O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate
PubChem CID163259806
Molecular FormulaC20H26BrF3N2O3
Molecular Weight479.34 g/mol
Exact Mass478.11
IUPAC Nametert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H26BrF3N2O3/c1-19(2,3)29-18(28)25-15-10-6-13(7-11-15)17(27)26-16(20(22,23)24)12-4-8-14(21)9-5-12/h4-5,8-9,13,15-16H,6-7,10-11H2,1-3H3,(H,25,28)(H,26,27)/t13?,15?,16-/m0/s1
InChIKeyVCFJTVFVJVQXDD-BCLQGDPASA-N
XLogP5.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]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]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate (CID 163259806) is tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(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]carbamate?
The InChIKey is VCFJTVFVJVQXDD-BCLQGDPASA-N. The full InChI is InChI=1S/C20H26BrF3N2O3/c1-19(2,3)29-18(28)25-15-10-6-13(7-11-15)17(27)26-16(20(22,23)24)12-4-8-14(21)9-5-12/h4-5,8-9,13,15-16H,6-7,10-11H2,1-3H3,(H,25,28)(H,26,27)/t13?,15?,16-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 479.34 g/mol, XLogP of 5.25, 4 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]carbamate is sourced from PubChem (CID 163259806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).