CID 140573687

C22H41F3N6O4S — CID 140573687

IUPAC—
SMILESCC1CCC([S+](=O)([O-])N2CCN(C3NC(NCC4CCC(C)O4)NC(OCC(F)(F)F)N3)CC2)CC1
InChIInChI=1S/C22H41F3N6O4S/c1-15-3-7-18(8-4-15)36(32,33)31-11-9-30(10-12-31)20-27-19(26-13-17-6-5-16(2)35-17)28-21(29-20)34-14-22(23,24)25/h15-21,26-29H,3-14H2,1-2H3
InChIKeyMDVXLWMKPYDTJC-UHFFFAOYSA-N
MW542.67 g/mol
LogP1.10
Rot. Bonds8

About CID 140573687

CID 140573687 (PubChem CID 140573687) has the molecular formula C22H41F3N6O4S and a molecular weight of 542.67 g/mol.

Molecular Properties

Compound NameCID 140573687
PubChem CID140573687
Molecular FormulaC22H41F3N6O4S
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name—
SMILESCC1CCC([S+](=O)([O-])N2CCN(C3NC(NCC4CCC(C)O4)NC(OCC(F)(F)F)N3)CC2)CC1
InChIInChI=1S/C22H41F3N6O4S/c1-15-3-7-18(8-4-15)36(32,33)31-11-9-30(10-12-31)20-27-19(26-13-17-6-5-16(2)35-17)28-21(29-20)34-14-22(23,24)25/h15-21,26-29H,3-14H2,1-2H3
InChIKeyMDVXLWMKPYDTJC-UHFFFAOYSA-N
XLogP1.10
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 51.10
H-Bond Donors ≤ 54
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 140573687?
The IUPAC name of CID 140573687 (CID 140573687) is not available.
What is the SMILES notation for CID 140573687?
The canonical SMILES for CID 140573687 is CC1CCC([S+](=O)([O-])N2CCN(C3NC(NCC4CCC(C)O4)NC(OCC(F)(F)F)N3)CC2)CC1.
What is the InChIKey of CID 140573687?
The InChIKey is MDVXLWMKPYDTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3N6O4S/c1-15-3-7-18(8-4-15)36(32,33)31-11-9-30(10-12-31)20-27-19(26-13-17-6-5-16(2)35-17)28-21(29-20)34-14-22(23,24)25/h15-21,26-29H,3-14H2,1-2H3.
What are the key properties of CID 140573687?
CID 140573687 has a molecular weight of 542.67 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140573687 is sourced from PubChem (CID 140573687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).