(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

C25H33F2N3O2 — CID 45232296

IUPAC(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(OC(F)F)cc2)CC[C@H]1N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33F2N3O2/c26-25(27)32-22-8-6-21(7-9-22)18-29-13-11-23(24(31)19-29)30-16-14-28(15-17-30)12-10-20-4-2-1-3-5-20/h1-9,23-25,31H,10-19H2/t23-,24-/m1/s1
InChIKeyHEJUUFKXOLIKBV-DNQXCXABSA-N
MW445.55 g/mol
LogP3.08
Rot. Bonds8

About (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol (PubChem CID 45232296) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
PubChem CID45232296
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC Name(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(OC(F)F)cc2)CC[C@H]1N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33F2N3O2/c26-25(27)32-22-8-6-21(7-9-22)18-29-13-11-23(24(31)19-29)30-16-14-28(15-17-30)12-10-20-4-2-1-3-5-20/h1-9,23-25,31H,10-19H2/t23-,24-/m1/s1
InChIKeyHEJUUFKXOLIKBV-DNQXCXABSA-N
XLogP3.08
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-(furan-3-ylmethyl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29085357
(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29023638
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3S,4R)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-phenylpiperidin-3-ol
CID 162633867
[1-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 55030271
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 31015761
(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157
cis-(1R,2S)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]cyclohexan-1-ol
CID 97085468
1-[2-[4-(difluoromethoxy)phenyl]ethyl]piperazine
CID 117394054
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28783299

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol (CID 45232296) is (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol is O[C@@H]1CN(Cc2ccc(OC(F)F)cc2)CC[C@H]1N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
The InChIKey is HEJUUFKXOLIKBV-DNQXCXABSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c26-25(27)32-22-8-6-21(7-9-22)18-29-13-11-23(24(31)19-29)30-16-14-28(15-17-30)12-10-20-4-2-1-3-5-20/h1-9,23-25,31H,10-19H2/t23-,24-/m1/s1.
What are the key properties of (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol?
(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol has a molecular weight of 445.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol is sourced from PubChem (CID 45232296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).