1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol

C23H32F3N3O3 — CID 90728608

IUPAC1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
SMILESCC(C)Oc1ccccc1N1CCN(CCCn2c(O)cc(CCC(F)(F)F)c2O)CC1
InChIInChI=1S/C23H32F3N3O3/c1-17(2)32-20-7-4-3-6-19(20)28-14-12-27(13-15-28)10-5-11-29-21(30)16-18(22(29)31)8-9-23(24,25)26/h3-4,6-7,16-17,30-31H,5,8-15H2,1-2H3
InChIKeyKWRZZRIQZVGAJH-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.39
Rot. Bonds9

About 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol

1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol (PubChem CID 90728608) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
PubChem CID90728608
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
SMILESCC(C)Oc1ccccc1N1CCN(CCCn2c(O)cc(CCC(F)(F)F)c2O)CC1
InChIInChI=1S/C23H32F3N3O3/c1-17(2)32-20-7-4-3-6-19(20)28-14-12-27(13-15-28)10-5-11-29-21(30)16-18(22(29)31)8-9-23(24,25)26/h3-4,6-7,16-17,30-31H,5,8-15H2,1-2H3
InChIKeyKWRZZRIQZVGAJH-UHFFFAOYSA-N
XLogP4.39
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-(2-Methoxy-phenyl)-4-[1-(2-trifluoromethyl-phenyl)-1H-pyrrol-3-ylmethyl]-piperazine
CID 44388796
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
3-(Iodomethyl)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-2,5-diol
CID 53631911
3-(Fluoromethyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-diol
CID 53744597
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
2-[3-[(2,5-Dihydroxypyrrol-1-yl)methyl]-4-ethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 53938339
1-[[2,2-Dimethyl-6-(trifluoromethyl)-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54149462
1-[[2,2-Dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
CID 54260787
1-[(6-Fluoro-2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 54285918
1-[1-[(2-Fluorophenyl)methyl]pyrrol-2-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol
CID 57489122

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol (CID 90728608) is 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol is CC(C)Oc1ccccc1N1CCN(CCCn2c(O)cc(CCC(F)(F)F)c2O)CC1.
What is the InChIKey of 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
The InChIKey is KWRZZRIQZVGAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O3/c1-17(2)32-20-7-4-3-6-19(20)28-14-12-27(13-15-28)10-5-11-29-21(30)16-18(22(29)31)8-9-23(24,25)26/h3-4,6-7,16-17,30-31H,5,8-15H2,1-2H3.
What are the key properties of 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol?
1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol has a molecular weight of 455.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol is sourced from PubChem (CID 90728608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).