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

C18H22BrF3N2O3 — CID 163259745

IUPACmethyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O3/c1-24(15(18(20,21)22)11-3-7-13(19)8-4-11)16(25)12-5-9-14(10-6-12)23-17(26)27-2/h3-4,7-8,12,14-15H,5-6,9-10H2,1-2H3,(H,23,26)/t12?,14?,15-/m0/s1
InChIKeyCSETTWXAOYUEEW-ZALBZXLWSA-N
MW451.28 g/mol
LogP4.43
Rot. Bonds4

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

methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate (PubChem CID 163259745) has the molecular formula C18H22BrF3N2O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate
PubChem CID163259745
Molecular FormulaC18H22BrF3N2O3
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Namemethyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O3/c1-24(15(18(20,21)22)11-3-7-13(19)8-4-11)16(25)12-5-9-14(10-6-12)23-17(26)27-2/h3-4,7-8,12,14-15H,5-6,9-10H2,1-2H3,(H,23,26)/t12?,14?,15-/m0/s1
InChIKeyCSETTWXAOYUEEW-ZALBZXLWSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate (CID 163259745) is methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate is COC(=O)NC1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate?
The InChIKey is CSETTWXAOYUEEW-ZALBZXLWSA-N. The full InChI is InChI=1S/C18H22BrF3N2O3/c1-24(15(18(20,21)22)11-3-7-13(19)8-4-11)16(25)12-5-9-14(10-6-12)23-17(26)27-2/h3-4,7-8,12,14-15H,5-6,9-10H2,1-2H3,(H,23,26)/t12?,14?,15-/m0/s1.
What are the key properties of methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate?
methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate has a molecular weight of 451.28 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 163259745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).