N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide

C29H32F6N4O3 — CID 10282144

About N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide (PubChem CID 10282144) has the molecular formula C29H32F6N4O3 and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 10282144
• Molecular Formula: C29H32F6N4O3
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.24
• IUPAC Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide
• SMILES: Cc1ccccc1Oc1nc(OCCCN(C)C)ncc1C(=O)N(C)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H32F6N4O3/c1-18-10-7-8-11-23(18)42-24-22(17-36-26(37-24)41-13-9-12-38(4)5)25(40)39(6)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h7-8,10-11,14-17H,9,12-13H2,1-6H3
• InChIKey: UBCCEBRBZNBQFQ-UHFFFAOYSA-N
• XLogP: 6.95
• 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	598.59
LogP ≤ 5	6.95
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 N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide (CID 10282144) is N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide is Cc1ccccc1Oc1nc(OCCCN(C)C)ncc1C(=O)N(C)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide?

The InChIKey is UBCCEBRBZNBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N4O3/c1-18-10-7-8-11-23(18)42-24-22(17-36-26(37-24)41-13-9-12-38(4)5)25(40)39(6)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h7-8,10-11,14-17H,9,12-13H2,1-6H3.

What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide?

N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide has a molecular weight of 598.59 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 10282144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).