2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole

C23H21ClF3N3OS — CID 12001462

IUPAC2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ccc(Cl)cc4)o2)C3)cc1
InChIInChI=1S/C23H21ClF3N3OS/c24-19-8-2-15(3-9-19)20-28-29-21(31-20)32-11-1-10-30-13-18-12-22(18,14-30)16-4-6-17(7-5-16)23(25,26)27/h2-9,18H,1,10-14H2/t18-,22+/m0/s1
InChIKeyFSFLBWLQHBDJOZ-PGRDOPGGSA-N
MW479.96 g/mol
LogP6.16
Rot. Bonds7

About 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 12001462) has the molecular formula C23H21ClF3N3OS and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole
PubChem CID12001462
Molecular FormulaC23H21ClF3N3OS
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ccc(Cl)cc4)o2)C3)cc1
InChIInChI=1S/C23H21ClF3N3OS/c24-19-8-2-15(3-9-19)20-28-29-21(31-20)32-11-1-10-30-13-18-12-22(18,14-30)16-4-6-17(7-5-16)23(25,26)27/h2-9,18H,1,10-14H2/t18-,22+/m0/s1
InChIKeyFSFLBWLQHBDJOZ-PGRDOPGGSA-N
XLogP6.16
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
CID 143368681
(1S,5R)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 44626841
(1S,5R)-3-[3-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68614812
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
5-[5-[3-[(1R,5S)-1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 44627233
(1S,5R)-3-[3-[[5-(cyclopropylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 68636673
(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 67548568
(1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 15604381
1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
CID 69369456
2-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 850624
2-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]quinoline;hydrochloride
CID 44626741
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole (CID 12001462) is 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ccc(Cl)cc4)o2)C3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FSFLBWLQHBDJOZ-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H21ClF3N3OS/c24-19-8-2-15(3-9-19)20-28-29-21(31-20)32-11-1-10-30-13-18-12-22(18,14-30)16-4-6-17(7-5-16)23(25,26)27/h2-9,18H,1,10-14H2/t18-,22+/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 479.96 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 12001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).