3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol

C21H17ClF5NO2 — CID 86281125

IUPAC3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
SMILESOCCCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H17ClF5NO2/c22-14-3-5-15(6-4-14)28-8-7-16(21(25,26)27)19(28)12-30-20-17(23)10-13(2-1-9-29)11-18(20)24/h3-8,10-11,29H,1-2,9,12H2
InChIKeyOOFCHCVAXRXMOD-UHFFFAOYSA-N
MW445.82 g/mol
LogP5.93
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol

3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol (PubChem CID 86281125) has the molecular formula C21H17ClF5NO2 and a molecular weight of 445.82 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
PubChem CID86281125
Molecular FormulaC21H17ClF5NO2
Molecular Weight445.82 g/mol
Exact Mass445.09
IUPAC Name3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
SMILESOCCCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H17ClF5NO2/c22-14-3-5-15(6-4-14)28-8-7-16(21(25,26)27)19(28)12-30-20-17(23)10-13(2-1-9-29)11-18(20)24/h3-8,10-11,29H,1-2,9,12H2
InChIKeyOOFCHCVAXRXMOD-UHFFFAOYSA-N
XLogP5.93
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.82
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol (CID 86281125) is 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol is OCCCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The InChIKey is OOFCHCVAXRXMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF5NO2/c22-14-3-5-15(6-4-14)28-8-7-16(21(25,26)27)19(28)12-30-20-17(23)10-13(2-1-9-29)11-18(20)24/h3-8,10-11,29H,1-2,9,12H2.
What are the key properties of 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol has a molecular weight of 445.82 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propan-1-ol is sourced from PubChem (CID 86281125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).