[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C25H30F2N2O3 — CID 110087900

IUPAC[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(CCO)CC1)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1
InChIInChI=1S/C25H30F2N2O3/c26-22-6-5-21(17-23(22)27)20-3-1-19(2-4-20)18-25(7-15-32-16-8-25)24(31)29-11-9-28(10-12-29)13-14-30/h1-6,17,30H,7-16,18H2
InChIKeyPQYUIVMEKMEKBT-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.11
Rot. Bonds6

About [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 110087900) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID110087900
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(CCO)CC1)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1
InChIInChI=1S/C25H30F2N2O3/c26-22-6-5-21(17-23(22)27)20-3-1-19(2-4-20)18-25(7-15-32-16-8-25)24(31)29-11-9-28(10-12-29)13-14-30/h1-6,17,30H,7-16,18H2
InChIKeyPQYUIVMEKMEKBT-UHFFFAOYSA-N
XLogP3.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 110087900) is [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(N1CCN(CCO)CC1)C1(Cc2ccc(-c3ccc(F)c(F)c3)cc2)CCOCC1.
What is the InChIKey of [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is PQYUIVMEKMEKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c26-22-6-5-21(17-23(22)27)20-3-1-19(2-4-20)18-25(7-15-32-16-8-25)24(31)29-11-9-28(10-12-29)13-14-30/h1-6,17,30H,7-16,18H2.
What are the key properties of [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 444.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3,4-difluorophenyl)phenyl]methyl]oxan-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110087900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).