3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol

C23H24F3NO2 — CID 90406462

IUPAC3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol
SMILESCc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c1C
InChIInChI=1S/C23H24F3NO2/c1-16-17(2)22(11-10-18(16)7-6-14-28)29-15-21-20(23(24,25)26)12-13-27(21)19-8-4-3-5-9-19/h3-5,8-13,28H,6-7,14-15H2,1-2H3
InChIKeyROESCKIVTJVNAX-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.62
Rot. Bonds7

About 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol

3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol (PubChem CID 90406462) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol
PubChem CID90406462
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol
SMILESCc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c1C
InChIInChI=1S/C23H24F3NO2/c1-16-17(2)22(11-10-18(16)7-6-14-28)29-15-21-20(23(24,25)26)12-13-27(21)19-8-4-3-5-9-19/h3-5,8-13,28H,6-7,14-15H2,1-2H3
InChIKeyROESCKIVTJVNAX-UHFFFAOYSA-N
XLogP5.62
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol?
The IUPAC name of 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol (CID 90406462) is 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol is Cc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccccc2)c1C.
What is the InChIKey of 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol?
The InChIKey is ROESCKIVTJVNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2/c1-16-17(2)22(11-10-18(16)7-6-14-28)29-15-21-20(23(24,25)26)12-13-27(21)19-8-4-3-5-9-19/h3-5,8-13,28H,6-7,14-15H2,1-2H3.
What are the key properties of 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol?
3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol has a molecular weight of 403.44 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-4-[[1-phenyl-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 90406462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).