CID 177168584

C19H19F3N3O2SVW2- — CID 177168584

IUPAC—
SMILESCC(C)c1ccc2c(C(=O)NCC(=O)N3CC(F)(F)CC3=[V])ccnc2c1.F[S-](=[W])=[W]
InChIInChI=1S/C19H19F2N3O2.FS.V.2W/c1-12(2)13-3-4-14-15(5-7-22-16(14)9-13)18(26)23-10-17(25)24-8-6-19(20,21)11-24;1-2;;;/h3-5,7,9,12H,6,10-11H2,1-2H3,(H,23,26);;;;/q;-1;;;
InChIKeyJCDZQAQZULINLB-UHFFFAOYSA-N
MW829.06 g/mol
LogP3.05
Rot. Bonds4

About CID 177168584

CID 177168584 (PubChem CID 177168584) has the molecular formula C19H19F3N3O2SVW2- and a molecular weight of 829.06 g/mol.

Molecular Properties

Compound NameCID 177168584
PubChem CID177168584
Molecular FormulaC19H19F3N3O2SVW2-
Molecular Weight829.06 g/mol
Exact Mass828.96
IUPAC Name—
SMILESCC(C)c1ccc2c(C(=O)NCC(=O)N3CC(F)(F)CC3=[V])ccnc2c1.F[S-](=[W])=[W]
InChIInChI=1S/C19H19F2N3O2.FS.V.2W/c1-12(2)13-3-4-14-15(5-7-22-16(14)9-13)18(26)23-10-17(25)24-8-6-19(20,21)11-24;1-2;;;/h3-5,7,9,12H,6,10-11H2,1-2H3,(H,23,26);;;;/q;-1;;;
InChIKeyJCDZQAQZULINLB-UHFFFAOYSA-N
XLogP3.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.06
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177168584?
The IUPAC name of CID 177168584 (CID 177168584) is not available.
What is the SMILES notation for CID 177168584?
The canonical SMILES for CID 177168584 is CC(C)c1ccc2c(C(=O)NCC(=O)N3CC(F)(F)CC3=[V])ccnc2c1.F[S-](=[W])=[W].
What is the InChIKey of CID 177168584?
The InChIKey is JCDZQAQZULINLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2.FS.V.2W/c1-12(2)13-3-4-14-15(5-7-22-16(14)9-13)18(26)23-10-17(25)24-8-6-19(20,21)11-24;1-2;;;/h3-5,7,9,12H,6,10-11H2,1-2H3,(H,23,26);;;;/q;-1;;;.
What are the key properties of CID 177168584?
CID 177168584 has a molecular weight of 829.06 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177168584 is sourced from PubChem (CID 177168584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).