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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Related Compounds

methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
CID 66628799
4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
CID 87440752
4-[[2-methyl-2-(4-pentoxyphenyl)propanoyl]amino]adamantane-1-carboxylic acid
CID 21099698
4-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 21099695
4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
CID 57467497
(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 11590358
4-[[2-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 66887144
methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate
CID 67303150
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
CID 69436285

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).