N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide

C30H26ClF3N6O3 — CID 162385557

About N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide

N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide (PubChem CID 162385557) has the molecular formula C30H26ClF3N6O3 and a molecular weight of 611.02 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
• PubChem CID: 162385557
• Molecular Formula: C30H26ClF3N6O3
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.17
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OCc2cccc(C(F)(F)F)c2)ncc1C(=O)NCC(N)=O)c1ccccc1
• InChI: InChI=1S/C30H26ClF3N6O3/c31-22-11-9-20(10-12-22)26(36)23(19-6-2-1-3-7-19)14-37-27-24(28(42)38-16-25(35)41)15-39-29(40-27)43-17-18-5-4-8-21(13-18)30(32,33)34/h1-13,15,23,36H,14,16-17H2,(H2,35,41)(H,38,42)(H,37,39,40)/b36-26+
• InChIKey: SFSMLYPTQMMTBL-LZBRRTOVSA-N
• XLogP: 5.21
• TPSA: 143.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide (CID 162385557) is N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)C(CNc1nc(OCc2cccc(C(F)(F)F)c2)ncc1C(=O)NCC(N)=O)c1ccccc1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide?

The InChIKey is SFSMLYPTQMMTBL-LZBRRTOVSA-N. The full InChI is InChI=1S/C30H26ClF3N6O3/c31-22-11-9-20(10-12-22)26(36)23(19-6-2-1-3-7-19)14-37-27-24(28(42)38-16-25(35)41)15-39-29(40-27)43-17-18-5-4-8-21(13-18)30(32,33)34/h1-13,15,23,36H,14,16-17H2,(H2,35,41)(H,38,42)(H,37,39,40)/b36-26+.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide?

N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide has a molecular weight of 611.02 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[3-(4-chlorophenyl)-3-imino-2-phenylpropyl]amino]-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 162385557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).