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

C23H29FN4O2 — CID 29001831

IUPAC1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C23H29FN4O2/c24-19-6-1-2-7-20(19)26-13-15-27(16-14-26)21-10-12-28(17-22(21)29)23(30)9-8-18-5-3-4-11-25-18/h1-7,11,21-22,29H,8-10,12-17H2/t21-,22-/m1/s1
InChIKeyZMHXQJSSVKTMRX-FGZHOGPDSA-N
MW412.51 g/mol
LogP1.94
Rot. Bonds5

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

1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 29001831) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID29001831
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C23H29FN4O2/c24-19-6-1-2-7-20(19)26-13-15-27(16-14-26)21-10-12-28(17-22(21)29)23(30)9-8-18-5-3-4-11-25-18/h1-7,11,21-22,29H,8-10,12-17H2/t21-,22-/m1/s1
InChIKeyZMHXQJSSVKTMRX-FGZHOGPDSA-N
XLogP1.94
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.94
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]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 29001831) is 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)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]-3-pyridin-2-ylpropan-1-one?
The InChIKey is ZMHXQJSSVKTMRX-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H29FN4O2/c24-19-6-1-2-7-20(19)26-13-15-27(16-14-26)21-10-12-28(17-22(21)29)23(30)9-8-18-5-3-4-11-25-18/h1-7,11,21-22,29H,8-10,12-17H2/t21-,22-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 412.51 g/mol, XLogP of 1.94, 5 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]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 29001831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).