(1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

C21H20F2N4O — CID 133117794

IUPAC(1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)c2ccccc2C12CCNCC2
InChIInChI=1S/C21H20F2N4O/c22-14-9-13(10-15(23)11-14)18-12-27(26-25-18)19-16-3-1-2-4-17(16)21(20(19)28)5-7-24-8-6-21/h1-4,9-12,19-20,24,28H,5-8H2/t19-,20+/m0/s1
InChIKeyYBSNEJQQRGLRHC-VQTJNVASSA-N
MW382.41 g/mol
LogP2.81
Rot. Bonds2

About (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

(1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (PubChem CID 133117794) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
PubChem CID133117794
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name(1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESO[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)c2ccccc2C12CCNCC2
InChIInChI=1S/C21H20F2N4O/c22-14-9-13(10-15(23)11-14)18-12-27(26-25-18)19-16-3-1-2-4-17(16)21(20(19)28)5-7-24-8-6-21/h1-4,9-12,19-20,24,28H,5-8H2/t19-,20+/m0/s1
InChIKeyYBSNEJQQRGLRHC-VQTJNVASSA-N
XLogP2.81
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The IUPAC name of (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (CID 133117794) is (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.
What is the SMILES notation for (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The canonical SMILES for (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is O[C@@H]1[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)c2ccccc2C12CCNCC2.
What is the InChIKey of (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The InChIKey is YBSNEJQQRGLRHC-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-14-9-13(10-15(23)11-14)18-12-27(26-25-18)19-16-3-1-2-4-17(16)21(20(19)28)5-7-24-8-6-21/h1-4,9-12,19-20,24,28H,5-8H2/t19-,20+/m0/s1.
What are the key properties of (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
(1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol has a molecular weight of 382.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[4-(3,5-difluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is sourced from PubChem (CID 133117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).