[4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C30H25F6N5O4S — CID 86275967

IUPAC[4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCCC(F)(F)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C30H25F6N5O4S/c1-4-29(32,33)28-14-24(40(2)38-28)21-10-7-18(19-11-23(31)22(16-42)27(13-19)46(3,43)44)12-25(21)41-26(15-37-39-41)17-5-8-20(9-6-17)45-30(34,35)36/h5-15,42H,4,16H2,1-3H3
InChIKeyZGKXDPDDLXRRCH-UHFFFAOYSA-N
MW665.62 g/mol
LogP6.44
Rot. Bonds9

About [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 86275967) has the molecular formula C30H25F6N5O4S and a molecular weight of 665.62 g/mol. Its IUPAC name is [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID86275967
Molecular FormulaC30H25F6N5O4S
Molecular Weight665.62 g/mol
Exact Mass665.15
IUPAC Name[4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCCC(F)(F)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C30H25F6N5O4S/c1-4-29(32,33)28-14-24(40(2)38-28)21-10-7-18(19-11-23(31)22(16-42)27(13-19)46(3,43)44)12-25(21)41-26(15-37-39-41)17-5-8-20(9-6-17)45-30(34,35)36/h5-15,42H,4,16H2,1-3H3
InChIKeyZGKXDPDDLXRRCH-UHFFFAOYSA-N
XLogP6.44
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 56.44
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-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 86275967) is [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is CCC(F)(F)c1cc(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is ZGKXDPDDLXRRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N5O4S/c1-4-29(32,33)28-14-24(40(2)38-28)21-10-7-18(19-11-23(31)22(16-42)27(13-19)46(3,43)44)12-25(21)41-26(15-37-39-41)17-5-8-20(9-6-17)45-30(34,35)36/h5-15,42H,4,16H2,1-3H3.
What are the key properties of [4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[4-[3-(1,1-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 665.62 g/mol, XLogP of 6.44, 9 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-difluoropropyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 86275967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).