methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide

C19H36F3N3O3S — CID 143769110

IUPACmethanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide
SMILESCC1(C)CC(NC(=O)CCCCCCNC(=O)C(F)(F)F)CC(C)(C)N1S.CO
InChIInChI=1S/C18H32F3N3O2S.CH4O/c1-16(2)11-13(12-17(3,4)24(16)27)23-14(25)9-7-5-6-8-10-22-15(26)18(19,20)21;1-2/h13,27H,5-12H2,1-4H3,(H,22,26)(H,23,25);2H,1H3
InChIKeyBZURBIIHPUOAIV-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.21
Rot. Bonds8

About methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide

methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide (PubChem CID 143769110) has the molecular formula C19H36F3N3O3S and a molecular weight of 443.58 g/mol. Its IUPAC name is methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide.

Molecular Properties

Compound Namemethanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide
PubChem CID143769110
Molecular FormulaC19H36F3N3O3S
Molecular Weight443.58 g/mol
Exact Mass443.24
IUPAC Namemethanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide
SMILESCC1(C)CC(NC(=O)CCCCCCNC(=O)C(F)(F)F)CC(C)(C)N1S.CO
InChIInChI=1S/C18H32F3N3O2S.CH4O/c1-16(2)11-13(12-17(3,4)24(16)27)23-14(25)9-7-5-6-8-10-22-15(26)18(19,20)21;1-2/h13,27H,5-12H2,1-4H3,(H,22,26)(H,23,25);2H,1H3
InChIKeyBZURBIIHPUOAIV-UHFFFAOYSA-N
XLogP3.21
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide?
The IUPAC name of methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide (CID 143769110) is methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide.
What is the SMILES notation for methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide?
The canonical SMILES for methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide is CC1(C)CC(NC(=O)CCCCCCNC(=O)C(F)(F)F)CC(C)(C)N1S.CO.
What is the InChIKey of methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide?
The InChIKey is BZURBIIHPUOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N3O2S.CH4O/c1-16(2)11-13(12-17(3,4)24(16)27)23-14(25)9-7-5-6-8-10-22-15(26)18(19,20)21;1-2/h13,27H,5-12H2,1-4H3,(H,22,26)(H,23,25);2H,1H3.
What are the key properties of methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide?
methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide has a molecular weight of 443.58 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;N-(2,2,6,6-tetramethyl-1-sulfanylpiperidin-4-yl)-7-[(2,2,2-trifluoroacetyl)amino]heptanamide is sourced from PubChem (CID 143769110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).