N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine

C25H25F3N4O2 — CID 89391018

About N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine

N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine (PubChem CID 89391018) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine
• PubChem CID: 89391018
• Molecular Formula: C25H25F3N4O2
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.19
• IUPAC Name: N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine
• SMILES: C=C1Oc2ccc(C(F)(F)F)cc2N1Cc1cccc(-c2ncc(OCCCN(C)C)cn2)c1
• InChI: InChI=1S/C25H25F3N4O2/c1-17-32(22-13-20(25(26,27)28)8-9-23(22)34-17)16-18-6-4-7-19(12-18)24-29-14-21(15-30-24)33-11-5-10-31(2)3/h4,6-9,12-15H,1,5,10-11,16H2,2-3H3
• InChIKey: ZSCOLQCCJGVPPZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	5.36
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,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine?

The IUPAC name of N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine (CID 89391018) is N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine.

What is the SMILES notation for N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine?

The canonical SMILES for N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine is C=C1Oc2ccc(C(F)(F)F)cc2N1Cc1cccc(-c2ncc(OCCCN(C)C)cn2)c1.

What is the InChIKey of N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine?

The InChIKey is ZSCOLQCCJGVPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-17-32(22-13-20(25(26,27)28)8-9-23(22)34-17)16-18-6-4-7-19(12-18)24-29-14-21(15-30-24)33-11-5-10-31(2)3/h4,6-9,12-15H,1,5,10-11,16H2,2-3H3.

What are the key properties of N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine?

N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine has a molecular weight of 470.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[2-[3-[[2-methylidene-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypropan-1-amine is sourced from PubChem (CID 89391018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).