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

C20H28FN3O2 — CID 23723527

IUPAC1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C20H28FN3O2/c1-15(2)13-20(26)24-8-7-18(19(25)14-24)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,13,18-19,25H,7-12,14H2,1-2H3/t18-,19-/m1/s1
InChIKeySIMCYBDWKOEGCM-RTBURBONSA-N
MW361.46 g/mol
LogP1.88
Rot. Bonds3

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

1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 23723527) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID23723527
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C20H28FN3O2/c1-15(2)13-20(26)24-8-7-18(19(25)14-24)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,13,18-19,25H,7-12,14H2,1-2H3/t18-,19-/m1/s1
InChIKeySIMCYBDWKOEGCM-RTBURBONSA-N
XLogP1.88
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-methylbut-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one (CID 23723527) is 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)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-methylbut-2-en-1-one?
The InChIKey is SIMCYBDWKOEGCM-RTBURBONSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-15(2)13-20(26)24-8-7-18(19(25)14-24)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,13,18-19,25H,7-12,14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one?
1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 361.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylbut-2-en-1-one is sourced from PubChem (CID 23723527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).