3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H20F4N2O3 — CID 139480266

IUPAC3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCn1cc(C2=C(COc3c(F)cc(CCC(=O)O)cc3F)CC(F)(F)CC2)cn1
InChIInChI=1S/C20H20F4N2O3/c1-26-10-14(9-25-26)15-4-5-20(23,24)8-13(15)11-29-19-16(21)6-12(7-17(19)22)2-3-18(27)28/h6-7,9-10H,2-5,8,11H2,1H3,(H,27,28)
InChIKeyFFWDJZRVYPVURQ-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.37
Rot. Bonds7

About 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 139480266) has the molecular formula C20H20F4N2O3 and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID139480266
Molecular FormulaC20H20F4N2O3
Molecular Weight412.38 g/mol
Exact Mass412.14
IUPAC Name3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCn1cc(C2=C(COc3c(F)cc(CCC(=O)O)cc3F)CC(F)(F)CC2)cn1
InChIInChI=1S/C20H20F4N2O3/c1-26-10-14(9-25-26)15-4-5-20(23,24)8-13(15)11-29-19-16(21)6-12(7-17(19)22)2-3-18(27)28/h6-7,9-10H,2-5,8,11H2,1H3,(H,27,28)
InChIKeyFFWDJZRVYPVURQ-UHFFFAOYSA-N
XLogP4.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
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3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
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3-[3-fluoro-5-methyl-4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]propanoic acid
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N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 79883000
3-(3-chloro-4-fluorophenyl)-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]propanamide
CID 122274396
3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 139480266) is 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid is Cn1cc(C2=C(COc3c(F)cc(CCC(=O)O)cc3F)CC(F)(F)CC2)cn1.
What is the InChIKey of 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is FFWDJZRVYPVURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3/c1-26-10-14(9-25-26)15-4-5-20(23,24)8-13(15)11-29-19-16(21)6-12(7-17(19)22)2-3-18(27)28/h6-7,9-10H,2-5,8,11H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 412.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 139480266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).