[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol

C22H22F2N2O — CID 95192495

IUPAC[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol
SMILESOC[C@]1(Cc2ccc(F)cc2F)CCCN(c2nccc3ccccc23)C1
InChIInChI=1S/C22H22F2N2O/c23-18-7-6-17(20(24)12-18)13-22(15-27)9-3-11-26(14-22)21-19-5-2-1-4-16(19)8-10-25-21/h1-2,4-8,10,12,27H,3,9,11,13-15H2/t22-/m0/s1
InChIKeyBDVLIPKVUSZVLW-QFIPXVFZSA-N
MW368.43 g/mol
LogP4.33
Rot. Bonds4

About [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol

[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol (PubChem CID 95192495) has the molecular formula C22H22F2N2O and a molecular weight of 368.43 g/mol. Its IUPAC name is [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol
PubChem CID95192495
Molecular FormulaC22H22F2N2O
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol
SMILESOC[C@]1(Cc2ccc(F)cc2F)CCCN(c2nccc3ccccc23)C1
InChIInChI=1S/C22H22F2N2O/c23-18-7-6-17(20(24)12-18)13-22(15-27)9-3-11-26(14-22)21-19-5-2-1-4-16(19)8-10-25-21/h1-2,4-8,10,12,27H,3,9,11,13-15H2/t22-/m0/s1
InChIKeyBDVLIPKVUSZVLW-QFIPXVFZSA-N
XLogP4.33
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95190698
[3-[(2,4-difluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
CID 56760562
[1-(1,3-benzothiazol-2-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 56741696
[(3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypyrazin-2-yl)piperidin-3-yl]methanol
CID 95188002
[(3R)-3-[(2-fluorophenyl)methyl]-1-quinolin-2-ylpiperidin-3-yl]methanol
CID 95196902
[1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 56738717
[3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methanol
CID 45215680
[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
CID 42095499
2-[[6-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 56752776
[(3S)-3-[(4-fluorophenyl)methyl]-1-quinolin-2-ylpiperidin-3-yl]methanol
CID 95197933
(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95554969
2-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 95230570

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol (CID 95192495) is [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol is OC[C@]1(Cc2ccc(F)cc2F)CCCN(c2nccc3ccccc23)C1.
What is the InChIKey of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol?
The InChIKey is BDVLIPKVUSZVLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22F2N2O/c23-18-7-6-17(20(24)12-18)13-22(15-27)9-3-11-26(14-22)21-19-5-2-1-4-16(19)8-10-25-21/h1-2,4-8,10,12,27H,3,9,11,13-15H2/t22-/m0/s1.
What are the key properties of [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol?
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol has a molecular weight of 368.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol is sourced from PubChem (CID 95192495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).