(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

C24H27F6N3O4 — CID 166161086

IUPAC(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nocc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCCN1CC(C)(F)C1
InChIInChI=1S/C24H27F6N3O4/c1-12-17(14-5-6-15(25)18(26)19(14)35-8-7-33-10-22(3,27)11-33)20(37-23(12,4)24(28,29)30)21(34)31-16-9-36-32-13(16)2/h5-6,9,12,17,20H,7-8,10-11H2,1-4H3,(H,31,34)/t12-,17-,20+,23+/m0/s1
InChIKeyLXDJPIFOFKQJGZ-ZWQRXXSJSA-N
MW535.49 g/mol
LogP4.76
Rot. Bonds7

About (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166161086) has the molecular formula C24H27F6N3O4 and a molecular weight of 535.49 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166161086
Molecular FormulaC24H27F6N3O4
Molecular Weight535.49 g/mol
Exact Mass535.19
IUPAC Name(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nocc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCCN1CC(C)(F)C1
InChIInChI=1S/C24H27F6N3O4/c1-12-17(14-5-6-15(25)18(26)19(14)35-8-7-33-10-22(3,27)11-33)20(37-23(12,4)24(28,29)30)21(34)31-16-9-36-32-13(16)2/h5-6,9,12,17,20H,7-8,10-11H2,1-4H3,(H,31,34)/t12-,17-,20+,23+/m0/s1
InChIKeyLXDJPIFOFKQJGZ-ZWQRXXSJSA-N
XLogP4.76
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166161086) is (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nocc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1OCCN1CC(C)(F)C1.
What is the InChIKey of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is LXDJPIFOFKQJGZ-ZWQRXXSJSA-N. The full InChI is InChI=1S/C24H27F6N3O4/c1-12-17(14-5-6-15(25)18(26)19(14)35-8-7-33-10-22(3,27)11-33)20(37-23(12,4)24(28,29)30)21(34)31-16-9-36-32-13(16)2/h5-6,9,12,17,20H,7-8,10-11H2,1-4H3,(H,31,34)/t12-,17-,20+,23+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 535.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166161086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).