N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide

C47H46F2N14O3+2 — CID 162366106

About N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide

N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide (PubChem CID 162366106) has the molecular formula C47H46F2N14O3+2 and a molecular weight of 892.98 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide.

Molecular Properties

• Compound Name: N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide
• PubChem CID: 162366106
• Molecular Formula: C47H46F2N14O3+2
• Molecular Weight: 892.98 g/mol
• Exact Mass: 892.38
• IUPAC Name: N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide
• SMILES: COc1cccc(CNC(=O)c2cccc(NCc3nn(-n4nc(CNc5cccc(C(=O)NCc6ccc(C(F)F)cc6)c5)[n+](C)c4-c4ccncn4)c(-c4ccncn4)[n+]3C)c2)c1C
• InChI: InChI=1S/C47H44F2N14O3/c1-30-35(10-7-13-40(30)66-4)25-55-45(65)34-9-6-12-37(23-34)53-27-42-59-63(47(61(42)3)39-19-21-51-29-57-39)62-46(38-18-20-50-28-56-38)60(2)41(58-62)26-52-36-11-5-8-33(22-36)44(64)54-24-31-14-16-32(17-15-31)43(48)49/h5-23,28-29,43,52-53H,24-27H2,1-4H3/p+2
• InChIKey: XERWKWHCVSLVLT-UHFFFAOYSA-P
• XLogP: 5.29
• TPSA: 186.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.98
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide?

The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide (CID 162366106) is N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide.

What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide?

The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide is COc1cccc(CNC(=O)c2cccc(NCc3nn(-n4nc(CNc5cccc(C(=O)NCc6ccc(C(F)F)cc6)c5)[n+](C)c4-c4ccncn4)c(-c4ccncn4)[n+]3C)c2)c1C.

What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide?

The InChIKey is XERWKWHCVSLVLT-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H44F2N14O3/c1-30-35(10-7-13-40(30)66-4)25-55-45(65)34-9-6-12-37(23-34)53-27-42-59-63(47(61(42)3)39-19-21-51-29-57-39)62-46(38-18-20-50-28-56-38)60(2)41(58-62)26-52-36-11-5-8-33(22-36)44(64)54-24-31-14-16-32(17-15-31)43(48)49/h5-23,28-29,43,52-53H,24-27H2,1-4H3/p+2.

What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide?

N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide has a molecular weight of 892.98 g/mol, XLogP of 5.29, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethyl)phenyl]methyl]-3-[[1-[3-[[3-[(3-methoxy-2-methylphenyl)methylcarbamoyl]anilino]methyl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-1-yl]-4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-4-ium-3-yl]methylamino]benzamide is sourced from PubChem (CID 162366106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).