1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol

C29H24F5N5O4S — CID 86275950

IUPAC1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(O)C(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C29H24F5N5O4S/c1-17(40)28(30,31)27-15-24(38(2)36-27)23-12-9-20(19-5-4-6-22(13-19)44(3,41)42)14-25(23)39-26(16-35-37-39)18-7-10-21(11-8-18)43-29(32,33)34/h4-17,40H,1-3H3
InChIKeyNDLMWOYZKHCSRG-UHFFFAOYSA-N
MW633.60 g/mol
LogP5.78
Rot. Bonds8

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

1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol (PubChem CID 86275950) has the molecular formula C29H24F5N5O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol
PubChem CID86275950
Molecular FormulaC29H24F5N5O4S
Molecular Weight633.60 g/mol
Exact Mass633.15
IUPAC Name1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol
SMILESCC(O)C(F)(F)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C29H24F5N5O4S/c1-17(40)28(30,31)27-15-24(38(2)36-27)23-12-9-20(19-5-4-6-22(13-19)44(3,41)42)14-25(23)39-26(16-35-37-39)18-7-10-21(11-8-18)43-29(32,33)34/h4-17,40H,1-3H3
InChIKeyNDLMWOYZKHCSRG-UHFFFAOYSA-N
XLogP5.78
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol (CID 86275950) is 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol is CC(O)C(F)(F)c1cc(-c2ccc(-c3cccc(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-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol?
The InChIKey is NDLMWOYZKHCSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O4S/c1-17(40)28(30,31)27-15-24(38(2)36-27)23-12-9-20(19-5-4-6-22(13-19)44(3,41)42)14-25(23)39-26(16-35-37-39)18-7-10-21(11-8-18)43-29(32,33)34/h4-17,40H,1-3H3.
What are the key properties of 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol?
1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol has a molecular weight of 633.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 86275950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).