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

C27H26F3N7O3S — CID 25170187

IUPACmethyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N7O3S/c1-16-5-6-18(11-22(16)37-15-21(34-35-37)23-13-31-25(41-23)33-26(39)40-2)24(38)32-20-10-17(14-36-7-3-4-8-36)9-19(12-20)27(28,29)30/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,32,38)(H,31,33,39)
InChIKeyFGLDZCAUSZXBBD-UHFFFAOYSA-N
MW585.61 g/mol
LogP5.74
Rot. Bonds7

About 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

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 (PubChem CID 25170187) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID25170187
Molecular FormulaC27H26F3N7O3S
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Namemethyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H26F3N7O3S/c1-16-5-6-18(11-22(16)37-15-21(34-35-37)23-13-31-25(41-23)33-26(39)40-2)24(38)32-20-10-17(14-36-7-3-4-8-36)9-19(12-20)27(28,29)30/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,32,38)(H,31,33,39)
InChIKeyFGLDZCAUSZXBBD-UHFFFAOYSA-N
XLogP5.74
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 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?
The InChIKey is FGLDZCAUSZXBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-16-5-6-18(11-22(16)37-15-21(34-35-37)23-13-31-25(41-23)33-26(39)40-2)24(38)32-20-10-17(14-36-7-3-4-8-36)9-19(12-20)27(28,29)30/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,32,38)(H,31,33,39).
What are the key properties of methyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
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 has a molecular weight of 585.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25170187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).