2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide

C23H20F7N3O2 — CID 123889396

IUPAC2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(C)c1C(=O)NC(C)(C)C#N
InChIInChI=1S/C23H20F7N3O2/c1-12-6-5-7-15(17(12)19(35)33-20(3,4)11-31)18(34)32-16-9-8-14(10-13(16)2)21(24,22(25,26)27)23(28,29)30/h5-10H,1-4H3,(H,32,34)(H,33,35)
InChIKeyIGCWKATUNMPYBS-UHFFFAOYSA-N
MW503.42 g/mol
LogP5.88
Rot. Bonds5

About 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide

2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide (PubChem CID 123889396) has the molecular formula C23H20F7N3O2 and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
PubChem CID123889396
Molecular FormulaC23H20F7N3O2
Molecular Weight503.42 g/mol
Exact Mass503.14
IUPAC Name2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(C)c1C(=O)NC(C)(C)C#N
InChIInChI=1S/C23H20F7N3O2/c1-12-6-5-7-15(17(12)19(35)33-20(3,4)11-31)18(34)32-16-9-8-14(10-13(16)2)21(24,22(25,26)27)23(28,29)30/h5-10H,1-4H3,(H,32,34)(H,33,35)
InChIKeyIGCWKATUNMPYBS-UHFFFAOYSA-N
XLogP5.88
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide (CID 123889396) is 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(C)c1C(=O)NC(C)(C)C#N.
What is the InChIKey of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide?
The InChIKey is IGCWKATUNMPYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N3O2/c1-12-6-5-7-15(17(12)19(35)33-20(3,4)11-31)18(34)32-16-9-8-14(10-13(16)2)21(24,22(25,26)27)23(28,29)30/h5-10H,1-4H3,(H,32,34)(H,33,35).
What are the key properties of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide?
2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide has a molecular weight of 503.42 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 123889396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).