CID 177365797

C22H24F6N3O3S- — CID 177365797

IUPAC—
SMILESFC(F)F.[H]N=[S-](=O)NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C21H23F3N3O3S.CHF3/c1-21(2,29)20(28)27-7-6-17(26-31(25)30)18(27)10-12-4-3-5-16(19(12)24)13-8-14(22)11-15(23)9-13;2-1(3)4/h3-5,8-9,11,17-18,29H,6-7,10H2,1-2H3,(H2,25,26,30);1H/q-1;
InChIKeyITJYYMSEBISNGT-UHFFFAOYSA-N
MW524.51 g/mol
LogP4.46
Rot. Bonds6

About CID 177365797

CID 177365797 (PubChem CID 177365797) has the molecular formula C22H24F6N3O3S- and a molecular weight of 524.51 g/mol.

Molecular Properties

Compound NameCID 177365797
PubChem CID177365797
Molecular FormulaC22H24F6N3O3S-
Molecular Weight524.51 g/mol
Exact Mass524.14
IUPAC Name—
SMILESFC(F)F.[H]N=[S-](=O)NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C21H23F3N3O3S.CHF3/c1-21(2,29)20(28)27-7-6-17(26-31(25)30)18(27)10-12-4-3-5-16(19(12)24)13-8-14(22)11-15(23)9-13;2-1(3)4/h3-5,8-9,11,17-18,29H,6-7,10H2,1-2H3,(H2,25,26,30);1H/q-1;
InChIKeyITJYYMSEBISNGT-UHFFFAOYSA-N
XLogP4.46
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 177365797?
The IUPAC name of CID 177365797 (CID 177365797) is not available.
What is the SMILES notation for CID 177365797?
The canonical SMILES for CID 177365797 is FC(F)F.[H]N=[S-](=O)NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of CID 177365797?
The InChIKey is ITJYYMSEBISNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N3O3S.CHF3/c1-21(2,29)20(28)27-7-6-17(26-31(25)30)18(27)10-12-4-3-5-16(19(12)24)13-8-14(22)11-15(23)9-13;2-1(3)4/h3-5,8-9,11,17-18,29H,6-7,10H2,1-2H3,(H2,25,26,30);1H/q-1;.
What are the key properties of CID 177365797?
CID 177365797 has a molecular weight of 524.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177365797 is sourced from PubChem (CID 177365797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).