CID 134796825

C22H28F3N3O5S — CID 134796825

IUPAC—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C22H28F3N3O5S/c23-22(24,25)17-4-1-5-19(13-17)34(31,32)27-8-2-3-16(14-27)21(30)26-9-6-18(7-10-26)28-11-12-33-15-20(28)29/h1,4-5,13,16,18H,2-3,6-12,14-15H2
InChIKeyOYYFWMYDNZJHLY-UHFFFAOYSA-N
MW503.54 g/mol
LogP2.17
Rot. Bonds4

About CID 134796825

CID 134796825 (PubChem CID 134796825) has the molecular formula C22H28F3N3O5S and a molecular weight of 503.54 g/mol.

Molecular Properties

Compound NameCID 134796825
PubChem CID134796825
Molecular FormulaC22H28F3N3O5S
Molecular Weight503.54 g/mol
Exact Mass503.17
IUPAC Name—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C22H28F3N3O5S/c23-22(24,25)17-4-1-5-19(13-17)34(31,32)27-8-2-3-16(14-27)21(30)26-9-6-18(7-10-26)28-11-12-33-15-20(28)29/h1,4-5,13,16,18H,2-3,6-12,14-15H2
InChIKeyOYYFWMYDNZJHLY-UHFFFAOYSA-N
XLogP2.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.17
H-Bond Donors ≤ 50
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 134797681
CID 134797681
CID 134798320
CID 134798320
4-[1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797710
4-[1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797290
CID 134787462
CID 134787462
oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887
CID 134797050
CID 134797050
1-(oxane-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007795
1-[1-[1-(2-fluorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 134799253
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
(4,4-difluoropiperidin-1-yl)-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 163354854

Frequently Asked Questions

What is the IUPAC name of CID 134796825?
The IUPAC name of CID 134796825 (CID 134796825) is not available.
What is the SMILES notation for CID 134796825?
The canonical SMILES for CID 134796825 is O=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2CCOCC2=O)CC1.
What is the InChIKey of CID 134796825?
The InChIKey is OYYFWMYDNZJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O5S/c23-22(24,25)17-4-1-5-19(13-17)34(31,32)27-8-2-3-16(14-27)21(30)26-9-6-18(7-10-26)28-11-12-33-15-20(28)29/h1,4-5,13,16,18H,2-3,6-12,14-15H2.
What are the key properties of CID 134796825?
CID 134796825 has a molecular weight of 503.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796825 is sourced from PubChem (CID 134796825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).