2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide

C20H22F4N2O2 — CID 165374257

IUPAC2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide
SMILESCc1cnc(C(C)(C)C)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C20H22F4N2O2/c1-11-10-25-17(19(3,4)5)9-14(11)18(27)26-12(2)15-8-13(6-7-16(15)21)28-20(22,23)24/h6-10,12H,1-5H3,(H,26,27)/t12-/m1/s1
InChIKeyXTHGAGUUFNMNGX-GFCCVEGCSA-N
MW398.40 g/mol
LogP5.22
Rot. Bonds4

About 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide

2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide (PubChem CID 165374257) has the molecular formula C20H22F4N2O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide
PubChem CID165374257
Molecular FormulaC20H22F4N2O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide
SMILESCc1cnc(C(C)(C)C)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C20H22F4N2O2/c1-11-10-25-17(19(3,4)5)9-14(11)18(27)26-12(2)15-8-13(6-7-16(15)21)28-20(22,23)24/h6-10,12H,1-5H3,(H,26,27)/t12-/m1/s1
InChIKeyXTHGAGUUFNMNGX-GFCCVEGCSA-N
XLogP5.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethylcarbamoyl 5-bromo-2-methylpyridine-3-carboxylate
CID 155074316
N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
CID 153302415
N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyridine-3-carboxamide
CID 155074268
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-ethyl-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 155074151
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 155074270
5-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
CID 139349244
N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-[2-[(2-hydroxyacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155074380
2-tert-butyl-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-5-methylpyridine-4-carboxamide
CID 165374235
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 150943548
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-(deuteriomethoxy)-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 135304985
N-[(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]-5-methyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 146716025
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide (CID 165374257) is 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide is Cc1cnc(C(C)(C)C)cc1C(=O)N[C@H](C)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide?
The InChIKey is XTHGAGUUFNMNGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F4N2O2/c1-11-10-25-17(19(3,4)5)9-14(11)18(27)26-12(2)15-8-13(6-7-16(15)21)28-20(22,23)24/h6-10,12H,1-5H3,(H,26,27)/t12-/m1/s1.
What are the key properties of 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide?
2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-5-methylpyridine-4-carboxamide is sourced from PubChem (CID 165374257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).