2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide

C22H21F3N4O — CID 68917876

IUPAC2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Nc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1
InChIInChI=1S/C22H21F3N4O/c1-21(2,3)20(30)29-15-10-8-14(9-11-15)28-19-12-18(26-13-27-19)16-6-4-5-7-17(16)22(23,24)25/h4-13H,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyOOUREPTURYFARL-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.89
Rot. Bonds4

About 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide

2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 68917876) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID68917876
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Nc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1
InChIInChI=1S/C22H21F3N4O/c1-21(2,3)20(30)29-15-10-8-14(9-11-15)28-19-12-18(26-13-27-19)16-6-4-5-7-17(16)22(23,24)25/h4-13H,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyOOUREPTURYFARL-UHFFFAOYSA-N
XLogP5.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide (CID 68917876) is 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide is CC(C)(C)C(=O)Nc1ccc(Nc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is OOUREPTURYFARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-21(2,3)20(30)29-15-10-8-14(9-11-15)28-19-12-18(26-13-27-19)16-6-4-5-7-17(16)22(23,24)25/h4-13H,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide?
2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 414.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 68917876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).