(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate

C25H22Cl2F6N4O8S — CID 11527770

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1OC2OC(C)(C)OC2C2OC(C)(C)OC12)c1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H22Cl2F6N4O8S/c1-22(2)42-14-15(43-22)19(40-20-16(14)44-23(3,4)45-20)41-21(38)36(5)18-17(46(39)25(31,32)33)12(8-34)35-37(18)13-10(26)6-9(7-11(13)27)24(28,29)30/h6-7,14-16,19-20H,1-5H3
InChIKeyYKFHOMHJRLWEBD-UHFFFAOYSA-N
MW723.43 g/mol
LogP5.62
Rot. Bonds4

About (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate (PubChem CID 11527770) has the molecular formula C25H22Cl2F6N4O8S and a molecular weight of 723.43 g/mol. Its IUPAC name is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
PubChem CID11527770
Molecular FormulaC25H22Cl2F6N4O8S
Molecular Weight723.43 g/mol
Exact Mass722.04
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1OC2OC(C)(C)OC2C2OC(C)(C)OC12)c1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H22Cl2F6N4O8S/c1-22(2)42-14-15(43-22)19(40-20-16(14)44-23(3,4)45-20)41-21(38)36(5)18-17(46(39)25(31,32)33)12(8-34)35-37(18)13-10(26)6-9(7-11(13)27)24(28,29)30/h6-7,14-16,19-20H,1-5H3
InChIKeyYKFHOMHJRLWEBD-UHFFFAOYSA-N
XLogP5.62
TPSA134.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate with MolForge

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
CID 11527320
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
2-methoxyethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-methylcarbamate
CID 11584649
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675
4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 174812122
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]-N-propan-2-yloxyacetamide
CID 19424151
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028447
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[2,2-dimethoxyethyl(methyl)amino]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 11713767
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 15980441

Frequently Asked Questions

What is the IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate (CID 11527770) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate is CN(C(=O)OC1OC2OC(C)(C)OC2C2OC(C)(C)OC12)c1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?
The InChIKey is YKFHOMHJRLWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F6N4O8S/c1-22(2)42-14-15(43-22)19(40-20-16(14)44-23(3,4)45-20)41-21(38)36(5)18-17(46(39)25(31,32)33)12(8-34)35-37(18)13-10(26)6-9(7-11(13)27)24(28,29)30/h6-7,14-16,19-20H,1-5H3.
What are the key properties of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate has a molecular weight of 723.43 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl) N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 11527770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).