[4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol

C29H27F6N5O4S — CID 123892174

IUPAC[4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol
SMILESCc1cc(C(C)(F)F)nn1C1=CC=C(C2=CC(S(C)(=O)=O)=C(CO)C(F)C2)CC1n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H27F6N5O4S/c1-16-10-27(28(2,31)32)37-39(16)23-9-6-18(19-11-22(30)21(15-41)26(13-19)45(3,42)43)12-24(23)40-25(14-36-38-40)17-4-7-20(8-5-17)44-29(33,34)35/h4-10,13-14,22,24,41H,11-12,15H2,1-3H3
InChIKeyPITUGCMPYQDVLR-UHFFFAOYSA-N
MW655.62 g/mol
LogP5.83
Rot. Bonds8

About [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol

[4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol (PubChem CID 123892174) has the molecular formula C29H27F6N5O4S and a molecular weight of 655.62 g/mol. Its IUPAC name is [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol
PubChem CID123892174
Molecular FormulaC29H27F6N5O4S
Molecular Weight655.62 g/mol
Exact Mass655.17
IUPAC Name[4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol
SMILESCc1cc(C(C)(F)F)nn1C1=CC=C(C2=CC(S(C)(=O)=O)=C(CO)C(F)C2)CC1n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H27F6N5O4S/c1-16-10-27(28(2,31)32)37-39(16)23-9-6-18(19-11-22(30)21(15-41)26(13-19)45(3,42)43)12-24(23)40-25(14-36-38-40)17-4-7-20(8-5-17)44-29(33,34)35/h4-10,13-14,22,24,41H,11-12,15H2,1-3H3
InChIKeyPITUGCMPYQDVLR-UHFFFAOYSA-N
XLogP5.83
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol with MolForge

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Related Compounds

[1-[[3-(4-Methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]triazol-4-yl]methanol
CID 145966966
1-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1-ethyl-1H-pyrazol-5-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 44822176
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
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]-2-methylpropan-2-ol
CID 86275952
[4-[4-[5-(1,1-Difluoropropyl)-2-methylpyrazol-3-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 86275967
1,1-Difluoro-2-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]propan-2-ol
CID 86275968
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
1-[2-[5-(1,1-Difluoropropyl)-2-methylpyrazol-3-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 86275984
1-[2-[5-(1,1-Difluoroethyl)-2,4-dimethylpyrazol-3-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 86275985
[4-[4-[5-(1,1-Difluoroethyl)-2,4-dimethylpyrazol-3-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 86275986
1-[2-[5-(1,1-Difluoro-2-methoxyethyl)-2-methylpyrazol-3-yl]-5-(3-methylsulfonylphenyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 86276004
[2-Fluoro-6-methylsulfonyl-4-[4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol
CID 86276005

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol (CID 123892174) is [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol is Cc1cc(C(C)(F)F)nn1C1=CC=C(C2=CC(S(C)(=O)=O)=C(CO)C(F)C2)CC1n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is PITUGCMPYQDVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O4S/c1-16-10-27(28(2,31)32)37-39(16)23-9-6-18(19-11-22(30)21(15-41)26(13-19)45(3,42)43)12-24(23)40-25(14-36-38-40)17-4-7-20(8-5-17)44-29(33,34)35/h4-10,13-14,22,24,41H,11-12,15H2,1-3H3.
What are the key properties of [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?
[4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 655.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-6-fluoro-2-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 123892174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).