N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide

C27H26F3N3O6S — CID 154940955

IUPACN-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2cccc(OC(F)(F)F)c2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC(C)(O)C4)n3)CC2)c1
InChIInChI=1S/C27H26F3N3O6S/c1-17-9-10-20(18-5-3-6-19(14-18)38-27(28,29)30)21(13-17)39-26(11-12-26)24(34)32-40(36,37)23-8-4-7-22(31-23)33-15-25(2,35)16-33/h3-10,13-14,35H,11-12,15-16H2,1-2H3,(H,32,34)
InChIKeyWLJOXXWYWWRRTP-UHFFFAOYSA-N
MW577.58 g/mol
LogP3.94
Rot. Bonds8

About N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide

N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide (PubChem CID 154940955) 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-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide
PubChem CID154940955
Molecular FormulaC27H26F3N3O6S
Molecular Weight577.58 g/mol
Exact Mass577.15
IUPAC NameN-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2cccc(OC(F)(F)F)c2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC(C)(O)C4)n3)CC2)c1
InChIInChI=1S/C27H26F3N3O6S/c1-17-9-10-20(18-5-3-6-19(14-18)38-27(28,29)30)21(13-17)39-26(11-12-26)24(34)32-40(36,37)23-8-4-7-22(31-23)33-15-25(2,35)16-33/h3-10,13-14,35H,11-12,15-16H2,1-2H3,(H,32,34)
InChIKeyWLJOXXWYWWRRTP-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-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide (CID 154940955) is N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide is Cc1ccc(-c2cccc(OC(F)(F)F)c2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CC(C)(O)C4)n3)CC2)c1.
What is the InChIKey of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide?
The InChIKey is WLJOXXWYWWRRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6S/c1-17-9-10-20(18-5-3-6-19(14-18)38-27(28,29)30)21(13-17)39-26(11-12-26)24(34)32-40(36,37)23-8-4-7-22(31-23)33-15-25(2,35)16-33/h3-10,13-14,35H,11-12,15-16H2,1-2H3,(H,32,34).
What are the key properties of N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide?
N-[[6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethoxy)phenyl]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-[5-methyl-2-[3-(trifluoromethoxy)phenyl]phenoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).