1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol

C30H25F6N5O5S — CID 86275969

IUPAC1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol
SMILESCC(O)C(F)(F)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C30H25F6N5O5S/c1-16(43)29(32,33)28-13-24(40(2)38-28)21-9-6-18(19-10-23(31)22(15-42)27(12-19)47(3,44)45)11-25(21)41-26(14-37-39-41)17-4-7-20(8-5-17)46-30(34,35)36/h4-14,16,42-43H,15H2,1-3H3
InChIKeyFRTXUKCCJJKOFE-UHFFFAOYSA-N
MW681.62 g/mol
LogP5.41
Rot. Bonds9

About 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol

1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol (PubChem CID 86275969) has the molecular formula C30H25F6N5O5S and a molecular weight of 681.62 g/mol. Its IUPAC name is 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol
PubChem CID86275969
Molecular FormulaC30H25F6N5O5S
Molecular Weight681.62 g/mol
Exact Mass681.15
IUPAC Name1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol
SMILESCC(O)C(F)(F)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C30H25F6N5O5S/c1-16(43)29(32,33)28-13-24(40(2)38-28)21-9-6-18(19-10-23(31)22(15-42)27(12-19)47(3,44)45)11-25(21)41-26(14-37-39-41)17-4-7-20(8-5-17)46-30(34,35)36/h4-14,16,42-43H,15H2,1-3H3
InChIKeyFRTXUKCCJJKOFE-UHFFFAOYSA-N
XLogP5.41
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol?
The IUPAC name of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol (CID 86275969) is 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol is CC(O)C(F)(F)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol?
The InChIKey is FRTXUKCCJJKOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N5O5S/c1-16(43)29(32,33)28-13-24(40(2)38-28)21-9-6-18(19-10-23(31)22(15-42)27(12-19)47(3,44)45)11-25(21)41-26(14-37-39-41)17-4-7-20(8-5-17)46-30(34,35)36/h4-14,16,42-43H,15H2,1-3H3.
What are the key properties of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol?
1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol has a molecular weight of 681.62 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 86275969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).