N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C84H83F9N16O8S3 — CID 157407492

IUPACN-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H27F3N6O3S.C28H28F3N5O3S.C28H28F3N5O2S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)25-14-32-26(41-25)33-27(39)40-2)12-24(38)20-9-19(15-36-7-3-4-8-36)10-21(13-20)28(29,30)31;1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4;1-16(2)5-7-19-9-21(13-22(10-19)28(29,30)31)25(38)12-20-8-6-17(3)24(11-20)36-15-23(34-35-36)26-14-32-27(39-26)33-18(4)37/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3,(H,32,33,39);6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38);6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,37)
InChIKeyBNWWTJHAACLZDW-UHFFFAOYSA-N
MW1711.87 g/mol
LogP19.52
Rot. Bonds26

About N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 157407492) has the molecular formula C84H83F9N16O8S3 and a molecular weight of 1711.87 g/mol. Its IUPAC name is N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound NameN-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID157407492
Molecular FormulaC84H83F9N16O8S3
Molecular Weight1711.87 g/mol
Exact Mass1710.56
IUPAC NameN-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H27F3N6O3S.C28H28F3N5O3S.C28H28F3N5O2S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)25-14-32-26(41-25)33-27(39)40-2)12-24(38)20-9-19(15-36-7-3-4-8-36)10-21(13-20)28(29,30)31;1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4;1-16(2)5-7-19-9-21(13-22(10-19)28(29,30)31)25(38)12-20-8-6-17(3)24(11-20)36-15-23(34-35-36)26-14-32-27(39-26)33-18(4)37/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3,(H,32,33,39);6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38);6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,37)
InChIKeyBNWWTJHAACLZDW-UHFFFAOYSA-N
XLogP19.52
TPSA291.01 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001711.87
LogP ≤ 519.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 25170187
methyl N-[5-[1-[2-methyl-5-[[3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366311
methyl N-[5-[1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366378
methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366426
methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366450
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[(3-oxopyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 58366464
methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366489
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366548
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(1,3-thiazolidin-3-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366560
N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 58366607
N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 58366675
methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366694

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 157407492) is N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is BNWWTJHAACLZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S.C28H28F3N5O3S.C28H28F3N5O2S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)25-14-32-26(41-25)33-27(39)40-2)12-24(38)20-9-19(15-36-7-3-4-8-36)10-21(13-20)28(29,30)31;1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4;1-16(2)5-7-19-9-21(13-22(10-19)28(29,30)31)25(38)12-20-8-6-17(3)24(11-20)36-15-23(34-35-36)26-14-32-27(39-26)33-18(4)37/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3,(H,32,33,39);6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38);6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,37).
What are the key properties of N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 1711.87 g/mol, XLogP of 19.52, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 157407492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).