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

C30H26F5N5O4S — CID 86275968

IUPAC1,1-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
SMILESCn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H26F5N5O4S/c1-28(2,41)29(31,32)27-16-24(39(3)37-27)23-13-10-20(19-6-5-7-22(14-19)45(4,42)43)15-25(23)40-26(17-36-38-40)18-8-11-21(12-9-18)44-30(33,34)35/h5-17,41H,1-4H3
InChIKeyPPVZXRONQKHFST-UHFFFAOYSA-N
MW647.63 g/mol
LogP6.17
Rot. Bonds8

About 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

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 (PubChem CID 86275968) has the molecular formula C30H26F5N5O4S and a molecular weight of 647.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID86275968
Molecular FormulaC30H26F5N5O4S
Molecular Weight647.63 g/mol
Exact Mass647.16
IUPAC Name1,1-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
SMILESCn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H26F5N5O4S/c1-28(2,41)29(31,32)27-16-24(39(3)37-27)23-13-10-20(19-6-5-7-22(14-19)45(4,42)43)15-25(23)40-26(17-36-38-40)18-8-11-21(12-9-18)44-30(33,34)35/h5-17,41H,1-4H3
InChIKeyPPVZXRONQKHFST-UHFFFAOYSA-N
XLogP6.17
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 ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is PPVZXRONQKHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O4S/c1-28(2,41)29(31,32)27-16-24(39(3)37-27)23-13-10-20(19-6-5-7-22(14-19)45(4,42)43)15-25(23)40-26(17-36-38-40)18-8-11-21(12-9-18)44-30(33,34)35/h5-17,41H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 647.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86275968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).