(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

C21H26F2N4O — CID 29256798

IUPAC(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)c(F)c2)CC[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26F2N4O/c22-17-5-4-16(13-18(17)23)14-25-8-6-19(20(28)15-25)26-9-11-27(12-10-26)21-3-1-2-7-24-21/h1-5,7,13,19-20,28H,6,8-12,14-15H2/t19-,20-/m1/s1
InChIKeyLFRUXWFWGZRUIL-WOJBJXKFSA-N
MW388.46 g/mol
LogP2.12
Rot. Bonds4

About (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (PubChem CID 29256798) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
PubChem CID29256798
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)c(F)c2)CC[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26F2N4O/c22-17-5-4-16(13-18(17)23)14-25-8-6-19(20(28)15-25)26-9-11-27(12-10-26)21-3-1-2-7-24-21/h1-5,7,13,19-20,28H,6,8-12,14-15H2/t19-,20-/m1/s1
InChIKeyLFRUXWFWGZRUIL-WOJBJXKFSA-N
XLogP2.12
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485
(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28739874
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28784303
(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
(3S,4S)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 133122430
(3R,4R)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 56709992
(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28737046
2-[(3R,4R)-3-hydroxy-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 56870834
(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(quinolin-4-ylmethyl)piperidin-3-ol
CID 29000908
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (CID 29256798) is (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is O[C@@H]1CN(Cc2ccc(F)c(F)c2)CC[C@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is LFRUXWFWGZRUIL-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26F2N4O/c22-17-5-4-16(13-18(17)23)14-25-8-6-19(20(28)15-25)26-9-11-27(12-10-26)21-3-1-2-7-24-21/h1-5,7,13,19-20,28H,6,8-12,14-15H2/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 388.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 29256798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).