[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone

C22H27FN4O2 — CID 25276447

IUPAC[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C22H27FN4O2/c1-16-17(5-4-9-24-16)22(29)27-10-8-20(21(28)15-27)26-13-11-25(12-14-26)19-7-3-2-6-18(19)23/h2-7,9,20-21,28H,8,10-15H2,1H3/t20-,21-/m1/s1
InChIKeyJGRMEPNLBUZNQM-NHCUHLMSSA-N
MW398.48 g/mol
LogP1.93
Rot. Bonds3

About [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone

[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 25276447) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID25276447
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILESCc1ncccc1C(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C22H27FN4O2/c1-16-17(5-4-9-24-16)22(29)27-10-8-20(21(28)15-27)26-13-11-25(12-14-26)19-7-3-2-6-18(19)23/h2-7,9,20-21,28H,8,10-15H2,1H3/t20-,21-/m1/s1
InChIKeyJGRMEPNLBUZNQM-NHCUHLMSSA-N
XLogP1.93
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methanone
CID 25276578
[2-(cyclopropylamino)-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 84574137
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
methyl 1-(2-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 78950884
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 112630543
(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
CID 56877712
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 45187407
[3-(2-aminoethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120727378
[2-(2-fluoroanilino)-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 78814549
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 100612049
(2-fluorophenyl)-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243263
[2-(2-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 133266676

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone (CID 25276447) is [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone is Cc1ncccc1C(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1.
What is the InChIKey of [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is JGRMEPNLBUZNQM-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-16-17(5-4-9-24-16)22(29)27-10-8-20(21(28)15-27)26-13-11-25(12-14-26)19-7-3-2-6-18(19)23/h2-7,9,20-21,28H,8,10-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone?
[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 398.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 25276447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).