[4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

C30H26F5N5O4S — CID 86275986

IUPAC[4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCc1c(C(C)(F)F)nn(C)c1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H26F5N5O4S/c1-17-27(39(3)37-28(17)29(2,31)32)23-12-9-19(20-5-6-21(16-41)26(14-20)45(4,42)43)13-24(23)40-25(15-36-38-40)18-7-10-22(11-8-18)44-30(33,34)35/h5-15,41H,16H2,1-4H3
InChIKeyJWSXGNURJGTNDW-UHFFFAOYSA-N
MW647.63 g/mol
LogP6.22
Rot. Bonds8

About [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

[4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (PubChem CID 86275986) has the molecular formula C30H26F5N5O4S and a molecular weight of 647.63 g/mol. Its IUPAC name is [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
PubChem CID86275986
Molecular FormulaC30H26F5N5O4S
Molecular Weight647.63 g/mol
Exact Mass647.16
IUPAC Name[4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCc1c(C(C)(F)F)nn(C)c1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H26F5N5O4S/c1-17-27(39(3)37-28(17)29(2,31)32)23-12-9-19(20-5-6-21(16-41)26(14-20)45(4,42)43)13-24(23)40-25(15-36-38-40)18-7-10-22(11-8-18)44-30(33,34)35/h5-15,41H,16H2,1-4H3
InChIKeyJWSXGNURJGTNDW-UHFFFAOYSA-N
XLogP6.22
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (CID 86275986) is [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is Cc1c(C(C)(F)F)nn(C)c1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The InChIKey is JWSXGNURJGTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O4S/c1-17-27(39(3)37-28(17)29(2,31)32)23-12-9-19(20-5-6-21(16-41)26(14-20)45(4,42)43)13-24(23)40-25(15-36-38-40)18-7-10-22(11-8-18)44-30(33,34)35/h5-15,41H,16H2,1-4H3.
What are the key properties of [4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
[4-[4-[3-(1,1-difluoroethyl)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol has a molecular weight of 647.63 g/mol, XLogP of 6.22, 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)-1,4-dimethylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 86275986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).