CID 134799763

C22H22F3N5O5S — CID 134799763

IUPAC—
SMILESCOCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)nc2cccnc21
InChIInChI=1S/C22H22F3N5O5S/c1-35-13-12-30-19-17(6-3-7-26-19)27-18(21(30)32)20(31)28-8-10-29(11-9-28)36(33,34)16-5-2-4-15(14-16)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyYXVBJZBSMFQTEH-UHFFFAOYSA-N
MW525.51 g/mol
LogP1.82
Rot. Bonds6

About CID 134799763

CID 134799763 (PubChem CID 134799763) has the molecular formula C22H22F3N5O5S and a molecular weight of 525.51 g/mol.

Molecular Properties

Compound NameCID 134799763
PubChem CID134799763
Molecular FormulaC22H22F3N5O5S
Molecular Weight525.51 g/mol
Exact Mass525.13
IUPAC Name—
SMILESCOCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)nc2cccnc21
InChIInChI=1S/C22H22F3N5O5S/c1-35-13-12-30-19-17(6-3-7-26-19)27-18(21(30)32)20(31)28-8-10-29(11-9-28)36(33,34)16-5-2-4-15(14-16)22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyYXVBJZBSMFQTEH-UHFFFAOYSA-N
XLogP1.82
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 51.82
H-Bond Donors ≤ 50
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 134799763?
The IUPAC name of CID 134799763 (CID 134799763) is not available.
What is the SMILES notation for CID 134799763?
The canonical SMILES for CID 134799763 is COCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3cccc(C(F)(F)F)c3)CC2)nc2cccnc21.
What is the InChIKey of CID 134799763?
The InChIKey is YXVBJZBSMFQTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5S/c1-35-13-12-30-19-17(6-3-7-26-19)27-18(21(30)32)20(31)28-8-10-29(11-9-28)36(33,34)16-5-2-4-15(14-16)22(23,24)25/h2-7,14H,8-13H2,1H3.
What are the key properties of CID 134799763?
CID 134799763 has a molecular weight of 525.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799763 is sourced from PubChem (CID 134799763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).