[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate

C19H26F3NO5S — CID 86673929

IUPAC[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)27-17(24)23-16-10-9-14(28-29(4,25)26)11-15(16)12-5-7-13(8-6-12)19(20,21)22/h5-8,14-16H,9-11H2,1-4H3,(H,23,24)/t14-,15-,16+/m0/s1
InChIKeyFZDFNZZLHKMCNC-HRCADAONSA-N
MW437.48 g/mol
LogP4.21
Rot. Bonds4

About [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate

[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate (PubChem CID 86673929) has the molecular formula C19H26F3NO5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
PubChem CID86673929
Molecular FormulaC19H26F3NO5S
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC Name[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)27-17(24)23-16-10-9-14(28-29(4,25)26)11-15(16)12-5-7-13(8-6-12)19(20,21)22/h5-8,14-16H,9-11H2,1-4H3,(H,23,24)/t14-,15-,16+/m0/s1
InChIKeyFZDFNZZLHKMCNC-HRCADAONSA-N
XLogP4.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate with MolForge

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Related Compounds

[(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
CID 67362386
(S)-3-(tert-Butoxycarbonylamino)-4-(4-(trifluoromethyl)phenyl)butyl methanesulfonate
CID 86635694
tert-butyl {(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl}carbamate
CID 86673927
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
[3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254275
[4-[(2-Methyl-4-phenylbutan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 87893683
[4-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
CID 89183765
[4-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid
CID 89183874
[3-[3,5-Bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 90242783
[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid
CID 123440937
[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 129079806
[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate
CID 129096871

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
The IUPAC name of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate (CID 86673929) is [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
The InChIKey is FZDFNZZLHKMCNC-HRCADAONSA-N. The full InChI is InChI=1S/C19H26F3NO5S/c1-18(2,3)27-17(24)23-16-10-9-14(28-29(4,25)26)11-15(16)12-5-7-13(8-6-12)19(20,21)22/h5-8,14-16H,9-11H2,1-4H3,(H,23,24)/t14-,15-,16+/m0/s1.
What are the key properties of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate has a molecular weight of 437.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 86673929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).