2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide

C28H29F7N4O3 — CID 22674258

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide (PubChem CID 22674258) has the molecular formula C28H29F7N4O3 and a molecular weight of 602.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide
• PubChem CID: 22674258
• Molecular Formula: C28H29F7N4O3
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide
• SMILES: CN(C)CCCOc1ncc(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(F)cc2)n1
• InChI: InChI=1S/C28H29F7N4O3/c1-26(2,17-13-18(27(30,31)32)15-19(14-17)28(33,34)35)24(40)39(5)22-16-36-25(41-12-6-11-38(3)4)37-23(22)42-21-9-7-20(29)8-10-21/h7-10,13-16H,6,11-12H2,1-5H3
• InChIKey: LTAPECFHQNBSJR-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide (CID 22674258) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide is CN(C)CCCOc1ncc(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(F)cc2)n1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The InChIKey is LTAPECFHQNBSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F7N4O3/c1-26(2,17-13-18(27(30,31)32)15-19(14-17)28(33,34)35)24(40)39(5)22-16-36-25(41-12-6-11-38(3)4)37-23(22)42-21-9-7-20(29)8-10-21/h7-10,13-16H,6,11-12H2,1-5H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide has a molecular weight of 602.55 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[3-(dimethylamino)propoxy]-4-(4-fluorophenoxy)pyrimidin-5-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 22674258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).