CID 140573726

C20H40F3N7O3S — CID 140573726

IUPAC—
SMILESCN(C)CC1CCCC(NC2NC(NC3CCN([S+](C)(=O)[O-])CC3)NC(OCC(F)(F)F)N2)C1
InChIInChI=1S/C20H40F3N7O3S/c1-29(2)12-14-5-4-6-16(11-14)25-18-26-17(27-19(28-18)33-13-20(21,22)23)24-15-7-9-30(10-8-15)34(3,31)32/h14-19,24-28H,4-13H2,1-3H3
InChIKeySCTWVBXYLIJXFQ-UHFFFAOYSA-N
MW515.65 g/mol
LogP0.14
Rot. Bonds9

About CID 140573726

CID 140573726 (PubChem CID 140573726) has the molecular formula C20H40F3N7O3S and a molecular weight of 515.65 g/mol.

Molecular Properties

Compound NameCID 140573726
PubChem CID140573726
Molecular FormulaC20H40F3N7O3S
Molecular Weight515.65 g/mol
Exact Mass515.29
IUPAC Name—
SMILESCN(C)CC1CCCC(NC2NC(NC3CCN([S+](C)(=O)[O-])CC3)NC(OCC(F)(F)F)N2)C1
InChIInChI=1S/C20H40F3N7O3S/c1-29(2)12-14-5-4-6-16(11-14)25-18-26-17(27-19(28-18)33-13-20(21,22)23)24-15-7-9-30(10-8-15)34(3,31)32/h14-19,24-28H,4-13H2,1-3H3
InChIKeySCTWVBXYLIJXFQ-UHFFFAOYSA-N
XLogP0.14
TPSA115.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 140573726?
The IUPAC name of CID 140573726 (CID 140573726) is not available.
What is the SMILES notation for CID 140573726?
The canonical SMILES for CID 140573726 is CN(C)CC1CCCC(NC2NC(NC3CCN([S+](C)(=O)[O-])CC3)NC(OCC(F)(F)F)N2)C1.
What is the InChIKey of CID 140573726?
The InChIKey is SCTWVBXYLIJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40F3N7O3S/c1-29(2)12-14-5-4-6-16(11-14)25-18-26-17(27-19(28-18)33-13-20(21,22)23)24-15-7-9-30(10-8-15)34(3,31)32/h14-19,24-28H,4-13H2,1-3H3.
What are the key properties of CID 140573726?
CID 140573726 has a molecular weight of 515.65 g/mol, XLogP of 0.14, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140573726 is sourced from PubChem (CID 140573726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).