CID 140573630

C18H36F3N7O3S — CID 140573630

IUPAC—
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN([S+](=O)([O-])N(C)C)CC2)N1
InChIInChI=1S/C18H36F3N7O3S/c1-4-31-17-24-15(22-14-7-5-6-13(12-14)18(19,20)21)23-16(25-17)27-8-10-28(11-9-27)32(29,30)26(2)3/h13-17,22-25H,4-12H2,1-3H3
InChIKeyODCWMHWTJHJKOU-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.01
Rot. Bonds7

About CID 140573630

CID 140573630 (PubChem CID 140573630) has the molecular formula C18H36F3N7O3S and a molecular weight of 487.59 g/mol.

Molecular Properties

Compound NameCID 140573630
PubChem CID140573630
Molecular FormulaC18H36F3N7O3S
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name—
SMILESCCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN([S+](=O)([O-])N(C)C)CC2)N1
InChIInChI=1S/C18H36F3N7O3S/c1-4-31-17-24-15(22-14-7-5-6-13(12-14)18(19,20)21)23-16(25-17)27-8-10-28(11-9-27)32(29,30)26(2)3/h13-17,22-25H,4-12H2,1-3H3
InChIKeyODCWMHWTJHJKOU-UHFFFAOYSA-N
XLogP0.01
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140573630?
The IUPAC name of CID 140573630 (CID 140573630) is not available.
What is the SMILES notation for CID 140573630?
The canonical SMILES for CID 140573630 is CCOC1NC(NC2CCCC(C(F)(F)F)C2)NC(N2CCN([S+](=O)([O-])N(C)C)CC2)N1.
What is the InChIKey of CID 140573630?
The InChIKey is ODCWMHWTJHJKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36F3N7O3S/c1-4-31-17-24-15(22-14-7-5-6-13(12-14)18(19,20)21)23-16(25-17)27-8-10-28(11-9-27)32(29,30)26(2)3/h13-17,22-25H,4-12H2,1-3H3.
What are the key properties of CID 140573630?
CID 140573630 has a molecular weight of 487.59 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140573630 is sourced from PubChem (CID 140573630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).