1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol

C25H29FN4O3 — CID 71474506

IUPAC1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc(OCCF)cc1)CN1CCN(c2ncccc2-c2ccncc2)CC1
InChIInChI=1S/C25H29FN4O3/c26-9-17-32-22-3-5-23(6-4-22)33-19-21(31)18-29-13-15-30(16-14-29)25-24(2-1-10-28-25)20-7-11-27-12-8-20/h1-8,10-12,21,31H,9,13-19H2
InChIKeyYINFPYDCLHQVBO-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.05
Rot. Bonds10

About 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol

1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol (PubChem CID 71474506) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol
PubChem CID71474506
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc(OCCF)cc1)CN1CCN(c2ncccc2-c2ccncc2)CC1
InChIInChI=1S/C25H29FN4O3/c26-9-17-32-22-3-5-23(6-4-22)33-19-21(31)18-29-13-15-30(16-14-29)25-24(2-1-10-28-25)20-7-11-27-12-8-20/h1-8,10-12,21,31H,9,13-19H2
InChIKeyYINFPYDCLHQVBO-UHFFFAOYSA-N
XLogP3.05
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol (CID 71474506) is 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol is OC(COc1ccc(OCCF)cc1)CN1CCN(c2ncccc2-c2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
The InChIKey is YINFPYDCLHQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c26-9-17-32-22-3-5-23(6-4-22)33-19-21(31)18-29-13-15-30(16-14-29)25-24(2-1-10-28-25)20-7-11-27-12-8-20/h1-8,10-12,21,31H,9,13-19H2.
What are the key properties of 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol?
1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol has a molecular weight of 452.53 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 71474506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).