CID 163513563

C22H27ClF3N4O3S+ — CID 163513563

IUPAC—
SMILESCC(C)[SH+](=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OCC2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H26ClF3N4O3S/c1-15(2)34(32)29-10-8-28(9-11-29)18-13-27-30(17-5-3-4-16(23)12-17)20(31)19(18)33-14-21(6-7-21)22(24,25)26/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1
InChIKeyDETXVAZTNCQRCY-UHFFFAOYSA-O
MW520.00 g/mol
LogP3.75
Rot. Bonds7

About CID 163513563

CID 163513563 (PubChem CID 163513563) has the molecular formula C22H27ClF3N4O3S+ and a molecular weight of 520.00 g/mol.

Molecular Properties

Compound NameCID 163513563
PubChem CID163513563
Molecular FormulaC22H27ClF3N4O3S+
Molecular Weight520.00 g/mol
Exact Mass519.14
IUPAC Name—
SMILESCC(C)[SH+](=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OCC2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H26ClF3N4O3S/c1-15(2)34(32)29-10-8-28(9-11-29)18-13-27-30(17-5-3-4-16(23)12-17)20(31)19(18)33-14-21(6-7-21)22(24,25)26/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1
InChIKeyDETXVAZTNCQRCY-UHFFFAOYSA-O
XLogP3.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.00
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163513563?
The IUPAC name of CID 163513563 (CID 163513563) is not available.
What is the SMILES notation for CID 163513563?
The canonical SMILES for CID 163513563 is CC(C)[SH+](=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OCC2(C(F)(F)F)CC2)CC1.
What is the InChIKey of CID 163513563?
The InChIKey is DETXVAZTNCQRCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClF3N4O3S/c1-15(2)34(32)29-10-8-28(9-11-29)18-13-27-30(17-5-3-4-16(23)12-17)20(31)19(18)33-14-21(6-7-21)22(24,25)26/h3-5,12-13,15H,6-11,14H2,1-2H3/p+1.
What are the key properties of CID 163513563?
CID 163513563 has a molecular weight of 520.00 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163513563 is sourced from PubChem (CID 163513563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).