N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide

C31H30F4N7O3+ — CID 44629625

About N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide

N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44629625) has the molecular formula C31H30F4N7O3+ and a molecular weight of 624.62 g/mol. Its IUPAC name is N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide
• PubChem CID: 44629625
• Molecular Formula: C31H30F4N7O3+
• Molecular Weight: 624.62 g/mol
• Exact Mass: 624.23
• IUPAC Name: N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide
• SMILES: COc1nc(Nc2ccc(N3CC[NH2+]CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
• InChI: InChI=1S/C31H29F4N7O3/c1-18-6-7-19(27(43)39-24-5-3-4-23(26(24)32)31(33,34)35)16-25(18)40-28(44)22-17-37-30(41-29(22)45-2)38-20-8-10-21(11-9-20)42-14-12-36-13-15-42/h3-11,16-17,36H,12-15H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41)/p+1
• InChIKey: RZSXAGWVTKQZAS-UHFFFAOYSA-O
• XLogP: 4.58
• TPSA: 125.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide?

The IUPAC name of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide (CID 44629625) is N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide is COc1nc(Nc2ccc(N3CC[NH2+]CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C.

What is the InChIKey of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide?

The InChIKey is RZSXAGWVTKQZAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29F4N7O3/c1-18-6-7-19(27(43)39-24-5-3-4-23(26(24)32)31(33,34)35)16-25(18)40-28(44)22-17-37-30(41-29(22)45-2)38-20-8-10-21(11-9-20)42-14-12-36-13-15-42/h3-11,16-17,36H,12-15H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41)/p+1.

What are the key properties of N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide?

N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 624.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44629625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).