6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C22H25F4N3O2 — CID 44570119

IUPAC6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H25F4N3O2/c1-13(2)15-10-19(29-18-5-3-4-17(20(18)23)22(24,25)26)27-12-16(15)21(30)28-11-14-6-8-31-9-7-14/h3-5,10,12-14H,6-9,11H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyCNBNNBHPCJWJQU-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.26
Rot. Bonds6

About 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 44570119) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID44570119
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H25F4N3O2/c1-13(2)15-10-19(29-18-5-3-4-17(20(18)23)22(24,25)26)27-12-16(15)21(30)28-11-14-6-8-31-9-7-14/h3-5,10,12-14H,6-9,11H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyCNBNNBHPCJWJQU-UHFFFAOYSA-N
XLogP5.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 44570119) is 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1.
What is the InChIKey of 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is CNBNNBHPCJWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O2/c1-13(2)15-10-19(29-18-5-3-4-17(20(18)23)22(24,25)26)27-12-16(15)21(30)28-11-14-6-8-31-9-7-14/h3-5,10,12-14H,6-9,11H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-3-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 44570119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).