5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C22H27F3N2O5 — CID 166486857

IUPAC5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCOC[C@@H](C)COC[C@H](C)COc1ccc(-c2cc(C(N)=O)c(=O)[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N2O5/c1-13(9-30-3)10-31-11-14(2)12-32-16-6-4-15(5-7-16)17-8-18(20(26)28)21(29)27-19(17)22(23,24)25/h4-8,13-14H,9-12H2,1-3H3,(H2,26,28)(H,27,29)/t13-,14+/m1/s1
InChIKeyNFYZDDZHIWKOGX-KGLIPLIRSA-N
MW456.46 g/mol
LogP3.47
Rot. Bonds11

About 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166486857) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID166486857
Molecular FormulaC22H27F3N2O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC Name5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCOC[C@@H](C)COC[C@H](C)COc1ccc(-c2cc(C(N)=O)c(=O)[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N2O5/c1-13(9-30-3)10-31-11-14(2)12-32-16-6-4-15(5-7-16)17-8-18(20(26)28)21(29)27-19(17)22(23,24)25/h4-8,13-14H,9-12H2,1-3H3,(H2,26,28)(H,27,29)/t13-,14+/m1/s1
InChIKeyNFYZDDZHIWKOGX-KGLIPLIRSA-N
XLogP3.47
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166486857) is 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is COC[C@@H](C)COC[C@H](C)COc1ccc(-c2cc(C(N)=O)c(=O)[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is NFYZDDZHIWKOGX-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H27F3N2O5/c1-13(9-30-3)10-31-11-14(2)12-32-16-6-4-15(5-7-16)17-8-18(20(26)28)21(29)27-19(17)22(23,24)25/h4-8,13-14H,9-12H2,1-3H3,(H2,26,28)(H,27,29)/t13-,14+/m1/s1.
What are the key properties of 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-3-[(2R)-3-methoxy-2-methylpropoxy]-2-methylpropoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166486857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).