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

C22H26FN3O3 — CID 26406444

IUPAC(E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C22H26FN3O3/c23-18-5-1-2-6-19(18)24-11-13-25(14-12-24)20-9-10-26(16-21(20)27)22(28)8-7-17-4-3-15-29-17/h1-8,15,20-21,27H,9-14,16H2/b8-7+/t20-,21-/m1/s1
InChIKeyVVKSDSIWPQABCT-DVFFMCNPSA-N
MW399.47 g/mol
LogP2.22
Rot. Bonds4

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

(E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 26406444) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID26406444
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C22H26FN3O3/c23-18-5-1-2-6-19(18)24-11-13-25(14-12-24)20-9-10-26(16-21(20)27)22(28)8-7-17-4-3-15-29-17/h1-8,15,20-21,27H,9-14,16H2/b8-7+/t20-,21-/m1/s1
InChIKeyVVKSDSIWPQABCT-DVFFMCNPSA-N
XLogP2.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 26406444) is (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1.
What is the InChIKey of (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is VVKSDSIWPQABCT-DVFFMCNPSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-18-5-1-2-6-19(18)24-11-13-25(14-12-24)20-9-10-26(16-21(20)27)22(28)8-7-17-4-3-15-29-17/h1-8,15,20-21,27H,9-14,16H2/b8-7+/t20-,21-/m1/s1.
What are the key properties of (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 399.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 26406444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).