(1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride

C21H22ClFN4O — CID 154893681

IUPAC(1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride
SMILESCl.O[C@H]1[C@H](n2cc(-c3cccc(F)c3)nn2)c2ccccc2C12CCNCC2
InChIInChI=1S/C21H21FN4O.ClH/c22-15-5-3-4-14(12-15)18-13-26(25-24-18)19-16-6-1-2-7-17(16)21(20(19)27)8-10-23-11-9-21;/h1-7,12-13,19-20,23,27H,8-11H2;1H/t19-,20+;/m1./s1
InChIKeyQRJFHHWOFMFDFX-FDOHDBATSA-N
MW400.89 g/mol
LogP3.09
Rot. Bonds2

About (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride

(1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride (PubChem CID 154893681) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride
PubChem CID154893681
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name(1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride
SMILESCl.O[C@H]1[C@H](n2cc(-c3cccc(F)c3)nn2)c2ccccc2C12CCNCC2
InChIInChI=1S/C21H21FN4O.ClH/c22-15-5-3-4-14(12-15)18-13-26(25-24-18)19-16-6-1-2-7-17(16)21(20(19)27)8-10-23-11-9-21;/h1-7,12-13,19-20,23,27H,8-11H2;1H/t19-,20+;/m1./s1
InChIKeyQRJFHHWOFMFDFX-FDOHDBATSA-N
XLogP3.09
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride?
The IUPAC name of (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride (CID 154893681) is (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride.
What is the SMILES notation for (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride?
The canonical SMILES for (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride is Cl.O[C@H]1[C@H](n2cc(-c3cccc(F)c3)nn2)c2ccccc2C12CCNCC2.
What is the InChIKey of (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride?
The InChIKey is QRJFHHWOFMFDFX-FDOHDBATSA-N. The full InChI is InChI=1S/C21H21FN4O.ClH/c22-15-5-3-4-14(12-15)18-13-26(25-24-18)19-16-6-1-2-7-17(16)21(20(19)27)8-10-23-11-9-21;/h1-7,12-13,19-20,23,27H,8-11H2;1H/t19-,20+;/m1./s1.
What are the key properties of (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride?
(1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-(3-fluorophenyl)triazol-1-yl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;hydrochloride is sourced from PubChem (CID 154893681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).