CID 134794919

C19H20F3N3O3S — CID 134794919

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccc(OC(F)(F)F)cc3)C2)Nc2ccccc21
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)28-15-7-5-14(6-8-15)11-25-10-9-18(13-25)12-23-29(26,27)17-4-2-1-3-16(17)24-18/h1-8,24H,9-13H2,(H-,23,26,27)
InChIKeyABDLTRHINMDPTM-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.15
Rot. Bonds3

About CID 134794919

CID 134794919 (PubChem CID 134794919) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol.

Molecular Properties

Compound NameCID 134794919
PubChem CID134794919
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccc(OC(F)(F)F)cc3)C2)Nc2ccccc21
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)28-15-7-5-14(6-8-15)11-25-10-9-18(13-25)12-23-29(26,27)17-4-2-1-3-16(17)24-18/h1-8,24H,9-13H2,(H-,23,26,27)
InChIKeyABDLTRHINMDPTM-UHFFFAOYSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134792210
CID 134792210
CID 134793742
CID 134793742
CID 134793011
CID 134793011
CID 134793012
CID 134793012
CID 134793623
CID 134793623
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107320803
CID 134794165
CID 134794165
CID 134791990
CID 134791990
CID 134793474
CID 134793474
3-benzyl-8-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11993277
[3-benzyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 45197621

Frequently Asked Questions

What is the IUPAC name of CID 134794919?
The IUPAC name of CID 134794919 (CID 134794919) is not available.
What is the SMILES notation for CID 134794919?
The canonical SMILES for CID 134794919 is O=[S+]1([O-])NCC2(CCN(Cc3ccc(OC(F)(F)F)cc3)C2)Nc2ccccc21.
What is the InChIKey of CID 134794919?
The InChIKey is ABDLTRHINMDPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)28-15-7-5-14(6-8-15)11-25-10-9-18(13-25)12-23-29(26,27)17-4-2-1-3-16(17)24-18/h1-8,24H,9-13H2,(H-,23,26,27).
What are the key properties of CID 134794919?
CID 134794919 has a molecular weight of 427.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794919 is sourced from PubChem (CID 134794919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).