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

C19H26F3NO5S — CID 123440937

IUPAC[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CS(=O)(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)23-16-9-4-12(11-29(25,26)27)10-15(16)13-5-7-14(8-6-13)19(20,21)22/h5-8,12,15-16H,4,9-11H2,1-3H3,(H,23,24)(H,25,26,27)/t12-,15-,16+/m0/s1
InChIKeyLWPQOLWZKGMZMS-VBNZEHGJSA-N
MW437.48 g/mol
LogP4.37
Rot. Bonds4

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

[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid (PubChem CID 123440937) 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]methanesulfonic acid.

Molecular Properties

Compound Name[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid
PubChem CID123440937
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]methanesulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CS(=O)(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)23-16-9-4-12(11-29(25,26)27)10-15(16)13-5-7-14(8-6-13)19(20,21)22/h5-8,12,15-16H,4,9-11H2,1-3H3,(H,23,24)(H,25,26,27)/t12-,15-,16+/m0/s1
InChIKeyLWPQOLWZKGMZMS-VBNZEHGJSA-N
XLogP4.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid?
The IUPAC name of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid (CID 123440937) is [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid?
The canonical SMILES for [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CS(=O)(=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]methanesulfonic acid?
The InChIKey is LWPQOLWZKGMZMS-VBNZEHGJSA-N. The full InChI is InChI=1S/C19H26F3NO5S/c1-18(2,3)28-17(24)23-16-9-4-12(11-29(25,26)27)10-15(16)13-5-7-14(8-6-13)19(20,21)22/h5-8,12,15-16H,4,9-11H2,1-3H3,(H,23,24)(H,25,26,27)/t12-,15-,16+/m0/s1.
What are the key properties of [(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid?
[(1S,3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]methanesulfonic acid has a molecular weight of 437.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]methanesulfonic acid is sourced from PubChem (CID 123440937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).