3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol

C22H29F4N3O3 — CID 90947223

IUPAC3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCCN2CCN(c3ccccc3OCC(F)(F)C(F)F)CC2)c1O
InChIInChI=1S/C22H29F4N3O3/c1-15-16(2)20(31)29(19(15)30)9-5-8-27-10-12-28(13-11-27)17-6-3-4-7-18(17)32-14-22(25,26)21(23)24/h3-4,6-7,21,30-31H,5,8-14H2,1-2H3
InChIKeyUJWMUZGZIGRIFE-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.01
Rot. Bonds9

About 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol

3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 90947223) has the molecular formula C22H29F4N3O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID90947223
Molecular FormulaC22H29F4N3O3
Molecular Weight459.48 g/mol
Exact Mass459.21
IUPAC Name3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCc1c(C)c(O)n(CCCN2CCN(c3ccccc3OCC(F)(F)C(F)F)CC2)c1O
InChIInChI=1S/C22H29F4N3O3/c1-15-16(2)20(31)29(19(15)30)9-5-8-27-10-12-28(13-11-27)17-6-3-4-7-18(17)32-14-22(25,26)21(23)24/h3-4,6-7,21,30-31H,5,8-14H2,1-2H3
InChIKeyUJWMUZGZIGRIFE-UHFFFAOYSA-N
XLogP4.01
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(6-Fluoro-2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]pyrrole-2,5-diol
CID 53852446
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-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(5-Fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90713876

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 90947223) is 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is Cc1c(C)c(O)n(CCCN2CCN(c3ccccc3OCC(F)(F)C(F)F)CC2)c1O.
What is the InChIKey of 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is UJWMUZGZIGRIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N3O3/c1-15-16(2)20(31)29(19(15)30)9-5-8-27-10-12-28(13-11-27)17-6-3-4-7-18(17)32-14-22(25,26)21(23)24/h3-4,6-7,21,30-31H,5,8-14H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol?
3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 459.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 90947223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).