1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol

C34H45F2N3O2 — CID 11398927

IUPAC1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c(C)c1N
InChIInChI=1S/C34H45F2N3O2/c1-24-21-33(25(2)26(3)34(24)37)41-23-31(40)22-39-19-17-38(18-20-39)16-6-4-5-7-32(27-8-12-29(35)13-9-27)28-10-14-30(36)15-11-28/h8-15,21,31-32,40H,4-7,16-20,22-23,37H2,1-3H3
InChIKeyOUGOONSOCAIFKF-UHFFFAOYSA-N
MW565.75 g/mol
LogP6.22
Rot. Bonds13

About 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol

1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol (PubChem CID 11398927) has the molecular formula C34H45F2N3O2 and a molecular weight of 565.75 g/mol. Its IUPAC name is 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
PubChem CID11398927
Molecular FormulaC34H45F2N3O2
Molecular Weight565.75 g/mol
Exact Mass565.35
IUPAC Name1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
SMILESCc1cc(OCC(O)CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c(C)c1N
InChIInChI=1S/C34H45F2N3O2/c1-24-21-33(25(2)26(3)34(24)37)41-23-31(40)22-39-19-17-38(18-20-39)16-6-4-5-7-32(27-8-12-29(35)13-9-27)28-10-14-30(36)15-11-28/h8-15,21,31-32,40H,4-7,16-20,22-23,37H2,1-3H3
InChIKeyOUGOONSOCAIFKF-UHFFFAOYSA-N
XLogP6.22
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]propan-2-ol
CID 21349945
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 19005869
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 138959573
1-[3-(4-amino-2,3,5-trimethylphenoxy)-2-hydroxypropyl]-4-(3-fluoro-4-phenylphenyl)piperidin-4-ol;dihydrochloride
CID 169431376
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
CID 67846352
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-[4-[2-hydroxy-3-(2-methyl-5-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2951769

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol (CID 11398927) is 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol is Cc1cc(OCC(O)CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c(C)c1N.
What is the InChIKey of 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol?
The InChIKey is OUGOONSOCAIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N3O2/c1-24-21-33(25(2)26(3)34(24)37)41-23-31(40)22-39-19-17-38(18-20-39)16-6-4-5-7-32(27-8-12-29(35)13-9-27)28-10-14-30(36)15-11-28/h8-15,21,31-32,40H,4-7,16-20,22-23,37H2,1-3H3.
What are the key properties of 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol?
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol has a molecular weight of 565.75 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 11398927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).