N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide

C27H26F3N3O6S — CID 175158613

IUPACN-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2ccccc2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC(C)(O)C4)n3)CC2)c1OC(F)(F)F
InChIInChI=1S/C27H26F3N3O6S/c1-17-11-12-19(18-7-4-3-5-8-18)23(22(17)39-27(28,29)30)38-26(13-14-26)24(34)32-40(36,37)21-10-6-9-20(31-21)33-15-25(2,35)16-33/h3-12,35H,13-16H2,1-2H3,(H,32,34)
InChIKeyJZZDZHHXYVGVHY-UHFFFAOYSA-N
MW577.58 g/mol
LogP3.94
Rot. Bonds8

About N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide

N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide (PubChem CID 175158613) has the molecular formula C27H26F3N3O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide
PubChem CID175158613
Molecular FormulaC27H26F3N3O6S
Molecular Weight577.58 g/mol
Exact Mass577.15
IUPAC NameN-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2ccccc2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC(C)(O)C4)n3)CC2)c1OC(F)(F)F
InChIInChI=1S/C27H26F3N3O6S/c1-17-11-12-19(18-7-4-3-5-8-18)23(22(17)39-27(28,29)30)38-26(13-14-26)24(34)32-40(36,37)21-10-6-9-20(31-21)33-15-25(2,35)16-33/h3-12,35H,13-16H2,1-2H3,(H,32,34)
InChIKeyJZZDZHHXYVGVHY-UHFFFAOYSA-N
XLogP3.94
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide (CID 175158613) is N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide is Cc1ccc(-c2ccccc2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC(C)(O)C4)n3)CC2)c1OC(F)(F)F.
What is the InChIKey of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide?
The InChIKey is JZZDZHHXYVGVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6S/c1-17-11-12-19(18-7-4-3-5-8-18)23(22(17)39-27(28,29)30)38-26(13-14-26)24(34)32-40(36,37)21-10-6-9-20(31-21)33-15-25(2,35)16-33/h3-12,35H,13-16H2,1-2H3,(H,32,34).
What are the key properties of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide?
N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide has a molecular weight of 577.58 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[3-methyl-6-phenyl-2-(trifluoromethoxy)phenoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 175158613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).