3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

C19H14F3N5O3 — CID 118905643

IUPAC3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H14F3N5O3/c20-19(21,22)13-8-24-18(26-12-4-5-14-15(7-12)30-9-29-14)27-17(13)25-11-3-1-2-10(6-11)16(23)28/h1-8H,9H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyVGHFAFWEBKZNLM-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.81
Rot. Bonds5

About 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 118905643) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
PubChem CID118905643
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H14F3N5O3/c20-19(21,22)13-8-24-18(26-12-4-5-14-15(7-12)30-9-29-14)27-17(13)25-11-3-1-2-10(6-11)16(23)28/h1-8H,9H2,(H2,23,28)(H2,24,25,26,27)
InChIKeyVGHFAFWEBKZNLM-UHFFFAOYSA-N
XLogP3.81
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (CID 118905643) is 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is NC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)OCO4)ncc2C(F)(F)F)c1.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is VGHFAFWEBKZNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3/c20-19(21,22)13-8-24-18(26-12-4-5-14-15(7-12)30-9-29-14)27-17(13)25-11-3-1-2-10(6-11)16(23)28/h1-8H,9H2,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 417.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118905643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).