4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C19H20F4N4O2 — CID 122181359

IUPAC4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
InChIInChI=1S/C19H20F4N4O2/c1-24-18(28)13-3-2-11(20)8-15(13)27-16-9-17(25-10-14(16)19(21,22)23)26-12-4-6-29-7-5-12/h2-3,8-10,12H,4-7H2,1H3,(H,24,28)(H2,25,26,27)
InChIKeyZPZUBNVYVTYUSH-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.93
Rot. Bonds5

About 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 122181359) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID122181359
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
InChIInChI=1S/C19H20F4N4O2/c1-24-18(28)13-3-2-11(20)8-15(13)27-16-9-17(25-10-14(16)19(21,22)23)26-12-4-6-29-7-5-12/h2-3,8-10,12H,4-7H2,1H3,(H,24,28)(H2,25,26,27)
InChIKeyZPZUBNVYVTYUSH-UHFFFAOYSA-N
XLogP3.93
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 122181359) is 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is ZPZUBNVYVTYUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-24-18(28)13-3-2-11(20)8-15(13)27-16-9-17(25-10-14(16)19(21,22)23)26-12-4-6-29-7-5-12/h2-3,8-10,12H,4-7H2,1H3,(H,24,28)(H2,25,26,27).
What are the key properties of 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 412.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 122181359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).