[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium

C17H28F3N3O3PS+ — CID 173410187

IUPAC[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium
SMILESO=C(O)CN(C(=O)C(F)(F)F)C(NC1CCCCC1)(NC1CCCCC1)[PH+]=S
InChIInChI=1S/C17H27F3N3O3PS/c18-16(19,20)15(26)23(11-14(24)25)17(27-28,21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h12-13,21-22H,1-11H2,(H,24,25)/p+1
InChIKeyUYOOJNHCGWWYHU-UHFFFAOYSA-O
MW442.46 g/mol
LogP3.06
Rot. Bonds8

About [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium

[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173410187) has the molecular formula C17H28F3N3O3PS+ and a molecular weight of 442.46 g/mol. Its IUPAC name is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium
PubChem CID173410187
Molecular FormulaC17H28F3N3O3PS+
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium
SMILESO=C(O)CN(C(=O)C(F)(F)F)C(NC1CCCCC1)(NC1CCCCC1)[PH+]=S
InChIInChI=1S/C17H27F3N3O3PS/c18-16(19,20)15(26)23(11-14(24)25)17(27-28,21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h12-13,21-22H,1-11H2,(H,24,25)/p+1
InChIKeyUYOOJNHCGWWYHU-UHFFFAOYSA-O
XLogP3.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium (CID 173410187) is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium is O=C(O)CN(C(=O)C(F)(F)F)C(NC1CCCCC1)(NC1CCCCC1)[PH+]=S.
What is the InChIKey of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is UYOOJNHCGWWYHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27F3N3O3PS/c18-16(19,20)15(26)23(11-14(24)25)17(27-28,21-12-7-3-1-4-8-12)22-13-9-5-2-6-10-13/h12-13,21-22H,1-11H2,(H,24,25)/p+1.
What are the key properties of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 442.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(cyclohexylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173410187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).