6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

C19H19ClF3N3O2 — CID 44570573

IUPAC6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C19H19ClF3N3O2/c20-13-2-1-3-14(8-13)26-17-9-16(19(21,22)23)15(11-24-17)18(27)25-10-12-4-6-28-7-5-12/h1-3,8-9,11-12H,4-7,10H2,(H,24,26)(H,25,27)
InChIKeyXCSLRYGWAPFQHW-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.65
Rot. Bonds5

About 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 44570573) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID44570573
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C19H19ClF3N3O2/c20-13-2-1-3-14(8-13)26-17-9-16(19(21,22)23)15(11-24-17)18(27)25-10-12-4-6-28-7-5-12/h1-3,8-9,11-12H,4-7,10H2,(H,24,26)(H,25,27)
InChIKeyXCSLRYGWAPFQHW-UHFFFAOYSA-N
XLogP4.65
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide (CID 44570573) is 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XCSLRYGWAPFQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c20-13-2-1-3-14(8-13)26-17-9-16(19(21,22)23)15(11-24-17)18(27)25-10-12-4-6-28-7-5-12/h1-3,8-9,11-12H,4-7,10H2,(H,24,26)(H,25,27).
What are the key properties of 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide?
6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 413.83 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 44570573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).