[2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol

C22H30FNO3S — CID 54556502

IUPAC[2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol
SMILESCCOC(CF)OC(c1ccccc1)c1sccc1C(O)C1CCN(C)CC1
InChIInChI=1S/C22H30FNO3S/c1-3-26-19(15-23)27-21(17-7-5-4-6-8-17)22-18(11-14-28-22)20(25)16-9-12-24(2)13-10-16/h4-8,11,14,16,19-21,25H,3,9-10,12-13,15H2,1-2H3
InChIKeyZNNKTMUBGBHRFK-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.56
Rot. Bonds9

About [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol

[2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol (PubChem CID 54556502) has the molecular formula C22H30FNO3S and a molecular weight of 407.55 g/mol. Its IUPAC name is [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol.

Molecular Properties

Compound Name[2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol
PubChem CID54556502
Molecular FormulaC22H30FNO3S
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC Name[2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol
SMILESCCOC(CF)OC(c1ccccc1)c1sccc1C(O)C1CCN(C)CC1
InChIInChI=1S/C22H30FNO3S/c1-3-26-19(15-23)27-21(17-7-5-4-6-8-17)22-18(11-14-28-22)20(25)16-9-12-24(2)13-10-16/h4-8,11,14,16,19-21,25H,3,9-10,12-13,15H2,1-2H3
InChIKeyZNNKTMUBGBHRFK-UHFFFAOYSA-N
XLogP4.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol?
The IUPAC name of [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol (CID 54556502) is [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol.
What is the SMILES notation for [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol?
The canonical SMILES for [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol is CCOC(CF)OC(c1ccccc1)c1sccc1C(O)C1CCN(C)CC1.
What is the InChIKey of [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol?
The InChIKey is ZNNKTMUBGBHRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO3S/c1-3-26-19(15-23)27-21(17-7-5-4-6-8-17)22-18(11-14-28-22)20(25)16-9-12-24(2)13-10-16/h4-8,11,14,16,19-21,25H,3,9-10,12-13,15H2,1-2H3.
What are the key properties of [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol?
[2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol has a molecular weight of 407.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-ethoxy-2-fluoroethoxy)-phenylmethyl]thiophen-3-yl]-(1-methylpiperidin-4-yl)methanol is sourced from PubChem (CID 54556502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).