CID 134807419

C19H25F3N2O4S — CID 134807419

IUPAC—
SMILESCC(C)CN1C(=O)C(C)(C)[S+](=O)([O-])[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C19H25F3N2O4S/c1-12(2)9-24-15-10-23(11-16(15)29(26,27)18(3,4)17(24)25)13-5-7-14(8-6-13)28-19(20,21)22/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyRCUNXIIZBNJONJ-JKSUJKDBSA-N
MW434.48 g/mol
LogP3.05
Rot. Bonds4

About CID 134807419

CID 134807419 (PubChem CID 134807419) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol.

Molecular Properties

Compound NameCID 134807419
PubChem CID134807419
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name—
SMILESCC(C)CN1C(=O)C(C)(C)[S+](=O)([O-])[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C19H25F3N2O4S/c1-12(2)9-24-15-10-23(11-16(15)29(26,27)18(3,4)17(24)25)13-5-7-14(8-6-13)28-19(20,21)22/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyRCUNXIIZBNJONJ-JKSUJKDBSA-N
XLogP3.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134807419?
The IUPAC name of CID 134807419 (CID 134807419) is not available.
What is the SMILES notation for CID 134807419?
The canonical SMILES for CID 134807419 is CC(C)CN1C(=O)C(C)(C)[S+](=O)([O-])[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of CID 134807419?
The InChIKey is RCUNXIIZBNJONJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H25F3N2O4S/c1-12(2)9-24-15-10-23(11-16(15)29(26,27)18(3,4)17(24)25)13-5-7-14(8-6-13)28-19(20,21)22/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of CID 134807419?
CID 134807419 has a molecular weight of 434.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807419 is sourced from PubChem (CID 134807419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).