[4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol

C22H27F2N3O2 — CID 154966420

IUPAC[4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol
SMILESOC(c1ccccn1)C1(N2CCN(Cc3ccc(F)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C22H27F2N3O2/c23-18-5-4-17(15-19(18)24)16-26-9-11-27(12-10-26)22(6-13-29-14-7-22)21(28)20-3-1-2-8-25-20/h1-5,8,15,21,28H,6-7,9-14,16H2
InChIKeyMJQRQNUXHGPEFS-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.76
Rot. Bonds5

About [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol

[4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol (PubChem CID 154966420) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name[4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol
PubChem CID154966420
Molecular FormulaC22H27F2N3O2
Molecular Weight403.47 g/mol
Exact Mass403.21
IUPAC Name[4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol
SMILESOC(c1ccccn1)C1(N2CCN(Cc3ccc(F)c(F)c3)CC2)CCOCC1
InChIInChI=1S/C22H27F2N3O2/c23-18-5-4-17(15-19(18)24)16-26-9-11-27(12-10-26)22(6-13-29-14-7-22)21(28)20-3-1-2-8-25-20/h1-5,8,15,21,28H,6-7,9-14,16H2
InChIKeyMJQRQNUXHGPEFS-UHFFFAOYSA-N
XLogP2.76
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol?
The IUPAC name of [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol (CID 154966420) is [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol.
What is the SMILES notation for [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol?
The canonical SMILES for [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol is OC(c1ccccn1)C1(N2CCN(Cc3ccc(F)c(F)c3)CC2)CCOCC1.
What is the InChIKey of [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol?
The InChIKey is MJQRQNUXHGPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c23-18-5-4-17(15-19(18)24)16-26-9-11-27(12-10-26)22(6-13-29-14-7-22)21(28)20-3-1-2-8-25-20/h1-5,8,15,21,28H,6-7,9-14,16H2.
What are the key properties of [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol?
[4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol has a molecular weight of 403.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]oxan-4-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 154966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).