3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol

C31H29F6N5O5S — CID 90461563

IUPAC3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol
SMILESCC(O)C(F)(F)Cc1cc(C2(CO)C(S(C)(=O)=O)=CC(c3ccccc3)=CC2(F)n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C31H29F6N5O5S/c1-19(44)29(32,33)16-23-14-26(41(2)39-23)28(18-43)27(48(3,45)46)13-22(20-7-5-4-6-8-20)15-30(28,34)42-25(17-38-40-42)21-9-11-24(12-10-21)47-31(35,36)37/h4-15,17,19,43-44H,16,18H2,1-3H3
InChIKeyIEFRVMHJBAZIMR-UHFFFAOYSA-N
MW697.66 g/mol
LogP4.71
Rot. Bonds10

About 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol

3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol (PubChem CID 90461563) has the molecular formula C31H29F6N5O5S and a molecular weight of 697.66 g/mol. Its IUPAC name is 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol
PubChem CID90461563
Molecular FormulaC31H29F6N5O5S
Molecular Weight697.66 g/mol
Exact Mass697.18
IUPAC Name3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol
SMILESCC(O)C(F)(F)Cc1cc(C2(CO)C(S(C)(=O)=O)=CC(c3ccccc3)=CC2(F)n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C31H29F6N5O5S/c1-19(44)29(32,33)16-23-14-26(41(2)39-23)28(18-43)27(48(3,45)46)13-22(20-7-5-4-6-8-20)15-30(28,34)42-25(17-38-40-42)21-9-11-24(12-10-21)47-31(35,36)37/h4-15,17,19,43-44H,16,18H2,1-3H3
InChIKeyIEFRVMHJBAZIMR-UHFFFAOYSA-N
XLogP4.71
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol?
The IUPAC name of 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol (CID 90461563) is 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol.
What is the SMILES notation for 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol?
The canonical SMILES for 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol is CC(O)C(F)(F)Cc1cc(C2(CO)C(S(C)(=O)=O)=CC(c3ccccc3)=CC2(F)n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol?
The InChIKey is IEFRVMHJBAZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O5S/c1-19(44)29(32,33)16-23-14-26(41(2)39-23)28(18-43)27(48(3,45)46)13-22(20-7-5-4-6-8-20)15-30(28,34)42-25(17-38-40-42)21-9-11-24(12-10-21)47-31(35,36)37/h4-15,17,19,43-44H,16,18H2,1-3H3.
What are the key properties of 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol?
3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol has a molecular weight of 697.66 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[5-[6-fluoro-1-(hydroxymethyl)-2-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-2,4-dien-1-yl]-1-methylpyrazol-3-yl]butan-2-ol is sourced from PubChem (CID 90461563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).