N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C52H84F4N4O5S — CID 151304377

IUPACN-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(-c2cc(F)c(OCOCCCCCCCCCCCC(C)(C)C)cc2CC(F)(F)F)c1CNc1cnn(COCCCCCCCCCCCC(C)(C)C)c1)S(C)(=O)=O
InChIInChI=1S/C52H84F4N4O5S/c1-50(2,3)30-23-19-15-11-9-13-17-21-25-32-63-40-60-39-43(37-58-60)57-38-46-44(28-27-29-48(46)59(7)66(8,61)62)45-35-47(53)49(34-42(45)36-52(54,55)56)65-41-64-33-26-22-18-14-10-12-16-20-24-31-51(4,5)6/h27-29,34-35,37,39,57H,9-26,30-33,36,38,40-41H2,1-8H3
InChIKeyODBYGJGEBFEBLN-UHFFFAOYSA-N
MW953.33 g/mol
LogP15.02
Rot. Bonds34

About N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 151304377) has the molecular formula C52H84F4N4O5S and a molecular weight of 953.33 g/mol. Its IUPAC name is N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID151304377
Molecular FormulaC52H84F4N4O5S
Molecular Weight953.33 g/mol
Exact Mass952.61
IUPAC NameN-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(-c2cc(F)c(OCOCCCCCCCCCCCC(C)(C)C)cc2CC(F)(F)F)c1CNc1cnn(COCCCCCCCCCCCC(C)(C)C)c1)S(C)(=O)=O
InChIInChI=1S/C52H84F4N4O5S/c1-50(2,3)30-23-19-15-11-9-13-17-21-25-32-63-40-60-39-43(37-58-60)57-38-46-44(28-27-29-48(46)59(7)66(8,61)62)45-35-47(53)49(34-42(45)36-52(54,55)56)65-41-64-33-26-22-18-14-10-12-16-20-24-31-51(4,5)6/h27-29,34-35,37,39,57H,9-26,30-33,36,38,40-41H2,1-8H3
InChIKeyODBYGJGEBFEBLN-UHFFFAOYSA-N
XLogP15.02
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.33
LogP ≤ 515.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrazol-4-amine
CID 156776452
1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 122169134
1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine
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N-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-4-amine
CID 43543559
1-ethyl-N-[(4-pentoxyphenyl)methyl]pyrazol-4-amine
CID 43543348
1-ethyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-4-amine
CID 19625865
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
1-ethyl-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 19625854
1-(2-methoxyethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine
CID 43728941
8-[(2,6-difluorophenyl)methoxy]-2-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 118144800
N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide
CID 141470670
4-[[(1-ethylpyrazol-4-yl)amino]methyl]-2,6-dimethoxyphenol
CID 19625872

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 151304377) is N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1cccc(-c2cc(F)c(OCOCCCCCCCCCCCC(C)(C)C)cc2CC(F)(F)F)c1CNc1cnn(COCCCCCCCCCCCC(C)(C)C)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ODBYGJGEBFEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84F4N4O5S/c1-50(2,3)30-23-19-15-11-9-13-17-21-25-32-63-40-60-39-43(37-58-60)57-38-46-44(28-27-29-48(46)59(7)66(8,61)62)45-35-47(53)49(34-42(45)36-52(54,55)56)65-41-64-33-26-22-18-14-10-12-16-20-24-31-51(4,5)6/h27-29,34-35,37,39,57H,9-26,30-33,36,38,40-41H2,1-8H3.
What are the key properties of N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 953.33 g/mol, XLogP of 15.02, 34 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(12,12-dimethyltridecoxymethoxy)-5-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-2-[[[1-(12,12-dimethyltridecoxymethyl)pyrazol-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 151304377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).