1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

C24H33FN2O2 — CID 23940413

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)c(OCC(O)CN2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H33FN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h4-9,14,18,22,28H,10-13,15-17H2,1-3H3
InChIKeyURTLCYDFFKBGGI-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.82
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 23940413) has the molecular formula C24H33FN2O2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
PubChem CID23940413
Molecular FormulaC24H33FN2O2
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
SMILESCc1ccc(C(C)C)c(OCC(O)CN2CCN(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H33FN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h4-9,14,18,22,28H,10-13,15-17H2,1-3H3
InChIKeyURTLCYDFFKBGGI-UHFFFAOYSA-N
XLogP3.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-methylpiperidin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol chloride
CID 21237426
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 51624788
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6988602
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7079783
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol (CID 23940413) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is Cc1ccc(C(C)C)c(OCC(O)CN2CCN(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is URTLCYDFFKBGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h4-9,14,18,22,28H,10-13,15-17H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 400.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 23940413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).