1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine

C21H28F2N5O2S- — CID 155092244

IUPAC1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine
SMILESO=S([O-])NCc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1
InChIInChI=1S/C21H29F2N5O2S/c22-21(23)8-4-20(5-9-21)28-15-19(25-26-28)14-27-10-6-17(7-11-27)18-3-1-2-16(12-18)13-24-31(29)30/h1-3,12,15,17,20,24H,4-11,13-14H2,(H,29,30)/p-1
InChIKeyCJYPNKRAKQZJSQ-UHFFFAOYSA-M
MW452.55 g/mol
LogP3.29
Rot. Bonds7

About 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine

1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine (PubChem CID 155092244) has the molecular formula C21H28F2N5O2S- and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine
PubChem CID155092244
Molecular FormulaC21H28F2N5O2S-
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC Name1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine
SMILESO=S([O-])NCc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1
InChIInChI=1S/C21H29F2N5O2S/c22-21(23)8-4-20(5-9-21)28-15-19(25-26-28)14-27-10-6-17(7-11-27)18-3-1-2-16(12-18)13-24-31(29)30/h1-3,12,15,17,20,24H,4-11,13-14H2,(H,29,30)/p-1
InChIKeyCJYPNKRAKQZJSQ-UHFFFAOYSA-M
XLogP3.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide
CID 118173381
3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155092217
2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
CID 155092253
1-[(1-benzylimidazol-4-yl)methyl]-4-[3-[(sulfinoamino)methyl]phenyl]piperidine
CID 155092219
3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine
CID 155092225
3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173363
3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173597
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
CID 118168622
5-fluoro-2-[[4-[[4-(3-nitrosophenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155107647
5-[[4-[4-fluoro-3-[(sulfinatoamino)methyl]phenyl]piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 155092220
3-[(1R,5S)-8-[[1-(4-fluorocyclohexyl)triazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68576920
N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
CID 155107496

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine?
The IUPAC name of 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine (CID 155092244) is 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine.
What is the SMILES notation for 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine?
The canonical SMILES for 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine is O=S([O-])NCc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1.
What is the InChIKey of 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine?
The InChIKey is CJYPNKRAKQZJSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29F2N5O2S/c22-21(23)8-4-20(5-9-21)28-15-19(25-26-28)14-27-10-6-17(7-11-27)18-3-1-2-16(12-18)13-24-31(29)30/h1-3,12,15,17,20,24H,4-11,13-14H2,(H,29,30)/p-1.
What are the key properties of 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine?
1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine has a molecular weight of 452.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine is sourced from PubChem (CID 155092244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).