[6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol

C28H22F7N5O4S — CID 122585980

IUPAC[6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(C2=CC(S(C)(=O)=O)=C(CO)C(F)(n3nncc3-c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C28H22F7N5O4S/c1-16-11-25(27(30,31)32)37-39(16)20-7-3-17(4-8-20)19-12-24(45(2,42)43)22(15-41)26(29,13-19)40-23(14-36-38-40)18-5-9-21(10-6-18)44-28(33,34)35/h3-12,14,41H,13,15H2,1-2H3
InChIKeyWSWJLQWLWKLCAB-UHFFFAOYSA-N
MW657.57 g/mol
LogP5.76
Rot. Bonds7

About [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol

[6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 122585980) has the molecular formula C28H22F7N5O4S and a molecular weight of 657.57 g/mol. Its IUPAC name is [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol
PubChem CID122585980
Molecular FormulaC28H22F7N5O4S
Molecular Weight657.57 g/mol
Exact Mass657.13
IUPAC Name[6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(C2=CC(S(C)(=O)=O)=C(CO)C(F)(n3nncc3-c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C28H22F7N5O4S/c1-16-11-25(27(30,31)32)37-39(16)20-7-3-17(4-8-20)19-12-24(45(2,42)43)22(15-41)26(29,13-19)40-23(14-36-38-40)18-5-9-21(10-6-18)44-28(33,34)35/h3-12,14,41H,13,15H2,1-2H3
InChIKeyWSWJLQWLWKLCAB-UHFFFAOYSA-N
XLogP5.76
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol (CID 122585980) is [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol is Cc1cc(C(F)(F)F)nn1-c1ccc(C2=CC(S(C)(=O)=O)=C(CO)C(F)(n3nncc3-c3ccc(OC(F)(F)F)cc3)C2)cc1.
What is the InChIKey of [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is WSWJLQWLWKLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7N5O4S/c1-16-11-25(27(30,31)32)37-39(16)20-7-3-17(4-8-20)19-12-24(45(2,42)43)22(15-41)26(29,13-19)40-23(14-36-38-40)18-5-9-21(10-6-18)44-28(33,34)35/h3-12,14,41H,13,15H2,1-2H3.
What are the key properties of [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol?
[6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 657.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2-methylsulfonyl-4-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 122585980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).