4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide

C28H30F3N3O2 — CID 169272158

IUPAC4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H30F3N3O2/c1-2-10-32-27(36)21-6-8-25(9-7-21)34-13-11-33(12-14-34)19-20-15-23(17-24(16-20)28(29,30)31)22-4-3-5-26(35)18-22/h3-9,15-18,35H,2,10-14,19H2,1H3,(H,32,36)
InChIKeyRZPZIEYSMAMOEY-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.54
Rot. Bonds7

About 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide

4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 169272158) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID169272158
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C28H30F3N3O2/c1-2-10-32-27(36)21-6-8-25(9-7-21)34-13-11-33(12-14-34)19-20-15-23(17-24(16-20)28(29,30)31)22-4-3-5-26(35)18-22/h3-9,15-18,35H,2,10-14,19H2,1H3,(H,32,36)
InChIKeyRZPZIEYSMAMOEY-UHFFFAOYSA-N
XLogP5.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271345
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 169272498
4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169271007
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
4-[4-[3-fluoro-4-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272756
4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169273199
N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271097
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide (CID 169272158) is 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(N2CCN(Cc3cc(-c4cccc(O)c4)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is RZPZIEYSMAMOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-2-10-32-27(36)21-6-8-25(9-7-21)34-13-11-33(12-14-34)19-20-15-23(17-24(16-20)28(29,30)31)22-4-3-5-26(35)18-22/h3-9,15-18,35H,2,10-14,19H2,1H3,(H,32,36).
What are the key properties of 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 497.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 169272158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).