tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C41H48F3N3OS — CID 168992686

IUPACtert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)S(C)(c1ccccc1)c1ccccc1.N#Cc1ccc(N2CCC(c3ccc(N4CC(CCO)C4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3N3O.C17H22S/c25-24(26,27)23-13-22(6-3-20(23)14-28)29-10-7-19(8-11-29)18-1-4-21(5-2-18)30-15-17(16-30)9-12-31;1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h1-6,13,17,19,31H,7-12,15-16H2;5-14H,1-4H3
InChIKeyXFVHQCXKCWRASQ-UHFFFAOYSA-N
MW687.92 g/mol
LogP10.12
Rot. Bonds7

About tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992686) has the molecular formula C41H48F3N3OS and a molecular weight of 687.92 g/mol. Its IUPAC name is tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Nametert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168992686
Molecular FormulaC41H48F3N3OS
Molecular Weight687.92 g/mol
Exact Mass687.35
IUPAC Nametert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)S(C)(c1ccccc1)c1ccccc1.N#Cc1ccc(N2CCC(c3ccc(N4CC(CCO)C4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H26F3N3O.C17H22S/c25-24(26,27)23-13-22(6-3-20(23)14-28)29-10-7-19(8-11-29)18-1-4-21(5-2-18)30-15-17(16-30)9-12-31;1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h1-6,13,17,19,31H,7-12,15-16H2;5-14H,1-4H3
InChIKeyXFVHQCXKCWRASQ-UHFFFAOYSA-N
XLogP10.12
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
4-[(3R)-3-[4-(4-hydroxybutoxy)phenyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992538
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 71166795
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992761
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554166
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992686) is tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)S(C)(c1ccccc1)c1ccccc1.N#Cc1ccc(N2CCC(c3ccc(N4CC(CCO)C4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XFVHQCXKCWRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O.C17H22S/c25-24(26,27)23-13-22(6-3-20(23)14-28)29-10-7-19(8-11-29)18-1-4-21(5-2-18)30-15-17(16-30)9-12-31;1-17(2,3)18(4,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h1-6,13,17,19,31H,7-12,15-16H2;5-14H,1-4H3.
What are the key properties of tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 687.92 g/mol, XLogP of 10.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-diphenyl-λ4-sulfane;4-[4-[4-[3-(2-hydroxyethyl)azetidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).