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

C28H20F7N5O4S — CID 86276005

IUPAC[2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H20F7N5O4S/c1-39-22(12-26(37-39)27(30,31)32)19-8-5-16(17-9-21(29)20(14-41)25(11-17)45(2,42)43)10-23(19)40-24(13-36-38-40)15-3-6-18(7-4-15)44-28(33,34)35/h3-13,41H,14H2,1-2H3
InChIKeySPQYJZFOATUIPS-UHFFFAOYSA-N
MW655.55 g/mol
LogP5.95
Rot. Bonds7

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

[2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol (PubChem CID 86276005) has the molecular formula C28H20F7N5O4S and a molecular weight of 655.55 g/mol. Its IUPAC name is [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol
PubChem CID86276005
Molecular FormulaC28H20F7N5O4S
Molecular Weight655.55 g/mol
Exact Mass655.11
IUPAC Name[2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H20F7N5O4S/c1-39-22(12-26(37-39)27(30,31)32)19-8-5-16(17-9-21(29)20(14-41)25(11-17)45(2,42)43)10-23(19)40-24(13-36-38-40)15-3-6-18(7-4-15)44-28(33,34)35/h3-13,41H,14H2,1-2H3
InChIKeySPQYJZFOATUIPS-UHFFFAOYSA-N
XLogP5.95
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol?
The IUPAC name of [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol (CID 86276005) is [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol?
The canonical SMILES for [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol is Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol?
The InChIKey is SPQYJZFOATUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F7N5O4S/c1-39-22(12-26(37-39)27(30,31)32)19-8-5-16(17-9-21(29)20(14-41)25(11-17)45(2,42)43)10-23(19)40-24(13-36-38-40)15-3-6-18(7-4-15)44-28(33,34)35/h3-13,41H,14H2,1-2H3.
What are the key properties of [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol?
[2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol has a molecular weight of 655.55 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-methylsulfonyl-4-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 86276005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).