CID 134809126

C22H20FN3O3S — CID 134809126

IUPAC—
SMILESO=C(Nc1ccccn1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C22H20FN3O3S/c23-18-11-9-16(10-12-18)20-14-17(22(27)25-21-8-4-5-13-24-21)15-26(20)30(28,29)19-6-2-1-3-7-19/h1-13,17,20H,14-15H2,(H-,24,25,27,28,29)/t17-,20+/m1/s1
InChIKeyKBXQBKGDBZOFOI-XLIONFOSSA-N
MW425.49 g/mol
LogP3.83
Rot. Bonds5

About CID 134809126

CID 134809126 (PubChem CID 134809126) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol.

Molecular Properties

Compound NameCID 134809126
PubChem CID134809126
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name—
SMILESO=C(Nc1ccccn1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1
InChIInChI=1S/C22H20FN3O3S/c23-18-11-9-16(10-12-18)20-14-17(22(27)25-21-8-4-5-13-24-21)15-26(20)30(28,29)19-6-2-1-3-7-19/h1-13,17,20H,14-15H2,(H-,24,25,27,28,29)/t17-,20+/m1/s1
InChIKeyKBXQBKGDBZOFOI-XLIONFOSSA-N
XLogP3.83
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 134807834
CID 134807834
CID 134810124
CID 134810124
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 134805383
CID 134808110
CID 134808110
1-[3-(4-fluorophenyl)propanoyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 110246626
1-[2-(4-fluorophenyl)-2-methylpropanoyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 110246623
3-(pyridin-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789939
(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 134809682
(3R,5S)-1-benzyl-5-(4-fluorophenyl)-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 134808798
3-(4-fluorophenyl)-N-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491778
(3S)-1-[2-(2-fluorophenoxy)acetyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 92633338
(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2324768

Frequently Asked Questions

What is the IUPAC name of CID 134809126?
The IUPAC name of CID 134809126 (CID 134809126) is not available.
What is the SMILES notation for CID 134809126?
The canonical SMILES for CID 134809126 is O=C(Nc1ccccn1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2ccccc2)C1.
What is the InChIKey of CID 134809126?
The InChIKey is KBXQBKGDBZOFOI-XLIONFOSSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c23-18-11-9-16(10-12-18)20-14-17(22(27)25-21-8-4-5-13-24-21)15-26(20)30(28,29)19-6-2-1-3-7-19/h1-13,17,20H,14-15H2,(H-,24,25,27,28,29)/t17-,20+/m1/s1.
What are the key properties of CID 134809126?
CID 134809126 has a molecular weight of 425.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809126 is sourced from PubChem (CID 134809126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).