methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C27H26F3N7O4S — CID 58366650

IUPACmethyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N7O4S/c1-16-3-4-18(11-22(16)37-15-21(34-35-37)23-13-31-25(42-23)33-26(39)40-2)24(38)32-20-10-17(9-19(12-20)27(28,29)30)14-36-5-7-41-8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,32,38)(H,31,33,39)
InChIKeyZXKORCRJJDHCCN-UHFFFAOYSA-N
MW601.61 g/mol
LogP4.98
Rot. Bonds7

About methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366650) has the molecular formula C27H26F3N7O4S and a molecular weight of 601.61 g/mol. Its IUPAC name is methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID58366650
Molecular FormulaC27H26F3N7O4S
Molecular Weight601.61 g/mol
Exact Mass601.17
IUPAC Namemethyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N7O4S/c1-16-3-4-18(11-22(16)37-15-21(34-35-37)23-13-31-25(42-23)33-26(39)40-2)24(38)32-20-10-17(9-19(12-20)27(28,29)30)14-36-5-7-41-8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,32,38)(H,31,33,39)
InChIKeyZXKORCRJJDHCCN-UHFFFAOYSA-N
XLogP4.98
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366650) is methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ZXKORCRJJDHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4S/c1-16-3-4-18(11-22(16)37-15-21(34-35-37)23-13-31-25(42-23)33-26(39)40-2)24(38)32-20-10-17(9-19(12-20)27(28,29)30)14-36-5-7-41-8-6-36/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,32,38)(H,31,33,39).
What are the key properties of methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 601.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[1-[2-methyl-5-[[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).