[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate

C19H26F3NO5S — CID 89183765

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCC(OS(C)(=O)=O)CC1c1ccc(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)
InChIKeyFZDFNZZLHKMCNC-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.21
Rot. Bonds4

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

[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate (PubChem CID 89183765) has the molecular formula C19H26F3NO5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
PubChem CID89183765
Molecular FormulaC19H26F3NO5S
Molecular Weight437.48 g/mol
Exact Mass437.15
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCC(OS(C)(=O)=O)CC1c1ccc(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)
InChIKeyFZDFNZZLHKMCNC-UHFFFAOYSA-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 [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 132562193
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 171659990
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
CID 131741096

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate (CID 89183765) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)NC1CCC(OS(C)(=O)=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
The InChIKey is FZDFNZZLHKMCNC-UHFFFAOYSA-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).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate?
[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 [4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 89183765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).