1,1-difluoro-1-[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]-2-methylpropan-2-ol

C31H29F6N5O5S — CID 90461564

IUPAC1,1-difluoro-1-[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]-2-methylpropan-2-ol
SMILESCn1nc(C(F)(F)C(C)(C)O)cc1C1(CO)C(S(C)(=O)=O)=CC(c2ccccc2)=CC1(F)n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H29F6N5O5S/c1-27(2,44)30(33,34)24-15-25(41(3)39-24)28(18-43)26(48(4,45)46)14-21(19-8-6-5-7-9-19)16-29(28,32)42-23(17-38-40-42)20-10-12-22(13-11-20)47-31(35,36)37/h5-17,43-44H,18H2,1-4H3
InChIKeyVKWRDTJJCAKKPX-UHFFFAOYSA-N
MW697.66 g/mol
LogP5.02
Rot. Bonds9

About 1,1-difluoro-1-[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]-2-methylpropan-2-ol

1,1-difluoro-1-[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]-2-methylpropan-2-ol (PubChem CID 90461564) has the molecular formula C31H29F6N5O5S and a molecular weight of 697.66 g/mol. Its IUPAC name is 1,1-difluoro-1-[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]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[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]-2-methylpropan-2-ol
PubChem CID90461564
Molecular FormulaC31H29F6N5O5S
Molecular Weight697.66 g/mol
Exact Mass697.18
IUPAC Name1,1-difluoro-1-[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]-2-methylpropan-2-ol
SMILESCn1nc(C(F)(F)C(C)(C)O)cc1C1(CO)C(S(C)(=O)=O)=CC(c2ccccc2)=CC1(F)n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H29F6N5O5S/c1-27(2,44)30(33,34)24-15-25(41(3)39-24)28(18-43)26(48(4,45)46)14-21(19-8-6-5-7-9-19)16-29(28,32)42-23(17-38-40-42)20-10-12-22(13-11-20)47-31(35,36)37/h5-17,43-44H,18H2,1-4H3
InChIKeyVKWRDTJJCAKKPX-UHFFFAOYSA-N
XLogP5.02
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,1-difluoro-1-[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]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[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]-2-methylpropan-2-ol?
The IUPAC name of 1,1-difluoro-1-[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]-2-methylpropan-2-ol (CID 90461564) is 1,1-difluoro-1-[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]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[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]-2-methylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[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]-2-methylpropan-2-ol is Cn1nc(C(F)(F)C(C)(C)O)cc1C1(CO)C(S(C)(=O)=O)=CC(c2ccccc2)=CC1(F)n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1,1-difluoro-1-[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]-2-methylpropan-2-ol?
The InChIKey is VKWRDTJJCAKKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O5S/c1-27(2,44)30(33,34)24-15-25(41(3)39-24)28(18-43)26(48(4,45)46)14-21(19-8-6-5-7-9-19)16-29(28,32)42-23(17-38-40-42)20-10-12-22(13-11-20)47-31(35,36)37/h5-17,43-44H,18H2,1-4H3.
What are the key properties of 1,1-difluoro-1-[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]-2-methylpropan-2-ol?
1,1-difluoro-1-[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]-2-methylpropan-2-ol has a molecular weight of 697.66 g/mol, XLogP of 5.02, 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-[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]-2-methylpropan-2-ol is sourced from PubChem (CID 90461564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).