1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone

C22H27FN4O2 — CID 28737394

IUPAC1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C22H27FN4O2/c23-18-5-1-2-6-19(18)25-10-12-26(13-11-25)20-7-9-27(16-21(20)28)22(29)14-17-4-3-8-24-15-17/h1-6,8,15,20-21,28H,7,9-14,16H2/t20-,21-/m1/s1
InChIKeyYPZUXOMRZGADIG-NHCUHLMSSA-N
MW398.48 g/mol
LogP1.55
Rot. Bonds4

About 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone

1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 28737394) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone
PubChem CID28737394
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C22H27FN4O2/c23-18-5-1-2-6-19(18)25-10-12-26(13-11-25)20-7-9-27(16-21(20)28)22(29)14-17-4-3-8-24-15-17/h1-6,8,15,20-21,28H,7,9-14,16H2/t20-,21-/m1/s1
InChIKeyYPZUXOMRZGADIG-NHCUHLMSSA-N
XLogP1.55
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone (CID 28737394) is 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is YPZUXOMRZGADIG-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-18-5-1-2-6-19(18)25-10-12-26(13-11-25)20-7-9-27(16-21(20)28)22(29)14-17-4-3-8-24-15-17/h1-6,8,15,20-21,28H,7,9-14,16H2/t20-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone?
1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 398.48 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 28737394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).