(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol

C19H30FN3OS — CID 23723619

IUPAC(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol
SMILESCSCCCN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C19H30FN3OS/c1-25-14-4-8-21-9-7-18(19(24)15-21)23-12-10-22(11-13-23)17-6-3-2-5-16(17)20/h2-3,5-6,18-19,24H,4,7-15H2,1H3/t18-,19-/m1/s1
InChIKeySKBYUXVETUZCNJ-RTBURBONSA-N
MW367.53 g/mol
LogP2.14
Rot. Bonds6

About (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol

(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol (PubChem CID 23723619) has the molecular formula C19H30FN3OS and a molecular weight of 367.53 g/mol. Its IUPAC name is (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol
PubChem CID23723619
Molecular FormulaC19H30FN3OS
Molecular Weight367.53 g/mol
Exact Mass367.21
IUPAC Name(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol
SMILESCSCCCN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1
InChIInChI=1S/C19H30FN3OS/c1-25-14-4-8-21-9-7-18(19(24)15-21)23-12-10-22(11-13-23)17-6-3-2-5-16(17)20/h2-3,5-6,18-19,24H,4,7-15H2,1H3/t18-,19-/m1/s1
InChIKeySKBYUXVETUZCNJ-RTBURBONSA-N
XLogP2.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol (CID 23723619) is (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol is CSCCCN1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol?
The InChIKey is SKBYUXVETUZCNJ-RTBURBONSA-N. The full InChI is InChI=1S/C19H30FN3OS/c1-25-14-4-8-21-9-7-18(19(24)15-21)23-12-10-22(11-13-23)17-6-3-2-5-16(17)20/h2-3,5-6,18-19,24H,4,7-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol?
(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylsulfanylpropyl)piperidin-3-ol has a molecular weight of 367.53 g/mol, XLogP of 2.14, 6 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]-1-(3-methylsulfanylpropyl)piperidin-3-ol is sourced from PubChem (CID 23723619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).