5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide

C27H21F5N8O4S — CID 58047919

IUPAC5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC2CCS(=O)(=O)C2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(F)cccc1F
InChIInChI=1S/C27H21F5N8O4S/c1-14-7-15(11-33)8-19(25(42)34-16-5-6-45(43,44)13-16)18(14)10-23(41)22-9-17(12-39-37-26(35-38-39)27(30,31)32)36-40(22)24-20(28)3-2-4-21(24)29/h2-4,7-9,16H,5-6,10,12-13H2,1H3,(H,34,42)
InChIKeyCOPMPUYDJSBFHK-UHFFFAOYSA-N
MW648.57 g/mol
LogP2.73
Rot. Bonds8

About 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide

5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide (PubChem CID 58047919) has the molecular formula C27H21F5N8O4S and a molecular weight of 648.57 g/mol. Its IUPAC name is 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide.

Molecular Properties

Compound Name5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide
PubChem CID58047919
Molecular FormulaC27H21F5N8O4S
Molecular Weight648.57 g/mol
Exact Mass648.13
IUPAC Name5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC2CCS(=O)(=O)C2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(F)cccc1F
InChIInChI=1S/C27H21F5N8O4S/c1-14-7-15(11-33)8-19(25(42)34-16-5-6-45(43,44)13-16)18(14)10-23(41)22-9-17(12-39-37-26(35-38-39)27(30,31)32)36-40(22)24-20(28)3-2-4-21(24)29/h2-4,7-9,16H,5-6,10,12-13H2,1H3,(H,34,42)
InChIKeyCOPMPUYDJSBFHK-UHFFFAOYSA-N
XLogP2.73
TPSA165.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?
The IUPAC name of 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide (CID 58047919) is 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide.
What is the SMILES notation for 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?
The canonical SMILES for 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC2CCS(=O)(=O)C2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1c(F)cccc1F.
What is the InChIKey of 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?
The InChIKey is COPMPUYDJSBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N8O4S/c1-14-7-15(11-33)8-19(25(42)34-16-5-6-45(43,44)13-16)18(14)10-23(41)22-9-17(12-39-37-26(35-38-39)27(30,31)32)36-40(22)24-20(28)3-2-4-21(24)29/h2-4,7-9,16H,5-6,10,12-13H2,1H3,(H,34,42).
What are the key properties of 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide?
5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide has a molecular weight of 648.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[2-[1-(2,6-difluorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbenzamide is sourced from PubChem (CID 58047919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).