2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide

C28H30F3NO4S3 — CID 154659171

IUPAC2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide
SMILESCN(C(=O)C(F)(F)F)c1cc(SCCCO)c2ccc3c(SCCCO)cc(SCCCO)c4ccc1c2c34
InChIInChI=1S/C28H30F3NO4S3/c1-32(27(36)28(29,30)31)21-15-22(37-12-2-9-33)18-7-8-20-24(39-14-4-11-35)16-23(38-13-3-10-34)19-6-5-17(21)25(18)26(19)20/h5-8,15-16,33-35H,2-4,9-14H2,1H3
InChIKeyJFLWLVLILMUHFX-UHFFFAOYSA-N
MW597.75 g/mol
LogP6.53
Rot. Bonds13

About 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide

2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide (PubChem CID 154659171) has the molecular formula C28H30F3NO4S3 and a molecular weight of 597.75 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide
PubChem CID154659171
Molecular FormulaC28H30F3NO4S3
Molecular Weight597.75 g/mol
Exact Mass597.13
IUPAC Name2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide
SMILESCN(C(=O)C(F)(F)F)c1cc(SCCCO)c2ccc3c(SCCCO)cc(SCCCO)c4ccc1c2c34
InChIInChI=1S/C28H30F3NO4S3/c1-32(27(36)28(29,30)31)21-15-22(37-12-2-9-33)18-7-8-20-24(39-14-4-11-35)16-23(38-13-3-10-34)19-6-5-17(21)25(18)26(19)20/h5-8,15-16,33-35H,2-4,9-14H2,1H3
InChIKeyJFLWLVLILMUHFX-UHFFFAOYSA-N
XLogP6.53
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide (CID 154659171) is 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide is CN(C(=O)C(F)(F)F)c1cc(SCCCO)c2ccc3c(SCCCO)cc(SCCCO)c4ccc1c2c34.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide?
The InChIKey is JFLWLVLILMUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO4S3/c1-32(27(36)28(29,30)31)21-15-22(37-12-2-9-33)18-7-8-20-24(39-14-4-11-35)16-23(38-13-3-10-34)19-6-5-17(21)25(18)26(19)20/h5-8,15-16,33-35H,2-4,9-14H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide?
2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide has a molecular weight of 597.75 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[3,6,8-tris(3-hydroxypropylsulfanyl)pyren-1-yl]acetamide is sourced from PubChem (CID 154659171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).