methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate

C24H30F3NO4S — CID 141283189

IUPACmethyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)SOCc1ccc(C(F)(F)F)cc1)C(C3)C2
InChIInChI=1S/C24H30F3NO4S/c1-22(2,33-32-13-14-4-6-18(7-5-14)24(25,26)27)20(29)28-19-16-8-15-9-17(19)12-23(10-15,11-16)21(30)31-3/h4-7,15-17,19H,8-13H2,1-3H3,(H,28,29)
InChIKeyHJQBBXGMHNLHOH-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.13
Rot. Bonds7

About methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate

methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate (PubChem CID 141283189) has the molecular formula C24H30F3NO4S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
PubChem CID141283189
Molecular FormulaC24H30F3NO4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Namemethyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)SOCc1ccc(C(F)(F)F)cc1)C(C3)C2
InChIInChI=1S/C24H30F3NO4S/c1-22(2,33-32-13-14-4-6-18(7-5-14)24(25,26)27)20(29)28-19-16-8-15-9-17(19)12-23(10-15,11-16)21(30)31-3/h4-7,15-17,19H,8-13H2,1-3H3,(H,28,29)
InChIKeyHJQBBXGMHNLHOH-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate?
The IUPAC name of methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate (CID 141283189) is methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)SOCc1ccc(C(F)(F)F)cc1)C(C3)C2.
What is the InChIKey of methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate?
The InChIKey is HJQBBXGMHNLHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO4S/c1-22(2,33-32-13-14-4-6-18(7-5-14)24(25,26)27)20(29)28-19-16-8-15-9-17(19)12-23(10-15,11-16)21(30)31-3/h4-7,15-17,19H,8-13H2,1-3H3,(H,28,29).
What are the key properties of methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate?
methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxysulfanyl]propanoyl]amino]adamantane-1-carboxylate is sourced from PubChem (CID 141283189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).