CID 134797681

C24H27F3N4O4S — CID 134797681

IUPAC—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2Cc3cccn3C2=O)CC1
InChIInChI=1S/C24H27F3N4O4S/c25-24(26,27)18-5-1-7-21(14-18)36(34,35)29-10-2-4-17(15-29)22(32)28-12-8-19(9-13-28)31-16-20-6-3-11-30(20)23(31)33/h1,3,5-7,11,14,17,19H,2,4,8-10,12-13,15-16H2
InChIKeyPLHAODDKJGSUAZ-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.60
Rot. Bonds4

About CID 134797681

CID 134797681 (PubChem CID 134797681) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol.

Molecular Properties

Compound NameCID 134797681
PubChem CID134797681
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Name—
SMILESO=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2Cc3cccn3C2=O)CC1
InChIInChI=1S/C24H27F3N4O4S/c25-24(26,27)18-5-1-7-21(14-18)36(34,35)29-10-2-4-17(15-29)22(32)28-12-8-19(9-13-28)31-16-20-6-3-11-30(20)23(31)33/h1,3,5-7,11,14,17,19H,2,4,8-10,12-13,15-16H2
InChIKeyPLHAODDKJGSUAZ-UHFFFAOYSA-N
XLogP3.60
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 134797681 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 134796825
CID 134796825
2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134800182
CID 134798320
CID 134798320
(4,4-difluoropiperidin-1-yl)-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 163354854
CID 134791125
CID 134791125
CID 134797050
CID 134797050
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
CID 134796361
CID 134796361
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 1445943
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752

Frequently Asked Questions

What is the IUPAC name of CID 134797681?
The IUPAC name of CID 134797681 (CID 134797681) is not available.
What is the SMILES notation for CID 134797681?
The canonical SMILES for CID 134797681 is O=C(C1CCCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)C1)N1CCC(N2Cc3cccn3C2=O)CC1.
What is the InChIKey of CID 134797681?
The InChIKey is PLHAODDKJGSUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c25-24(26,27)18-5-1-7-21(14-18)36(34,35)29-10-2-4-17(15-29)22(32)28-12-8-19(9-13-28)31-16-20-6-3-11-30(20)23(31)33/h1,3,5-7,11,14,17,19H,2,4,8-10,12-13,15-16H2.
What are the key properties of CID 134797681?
CID 134797681 has a molecular weight of 524.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797681 is sourced from PubChem (CID 134797681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).