4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

C66H64ClF6N15O6 — CID 86647073

About 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 86647073) has the molecular formula C66H64ClF6N15O6 and a molecular weight of 1312.78 g/mol. Its IUPAC name is 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• PubChem CID: 86647073
• Molecular Formula: C66H64ClF6N15O6
• Molecular Weight: 1312.78 g/mol
• Exact Mass: 1311.48
• IUPAC Name: 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(Cl)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1
• InChI: InChI=1S/C33H31ClF3N7O3.C33H33F3N8O3/c1-20-40-31(27-15-23(29(34)33(35,36)37)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22;1-20-40-31(27-15-23(29(37)33(34,35)36)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22/h5-17,29H,18-19H2,1-4H3,(H,39,42);5-17,29H,18-19,37H2,1-4H3,(H,39,42)
• InChIKey: YVQFFRDLCPKSEE-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 240.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.78
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 86647073) is 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(Cl)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1.

What is the InChIKey of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

The InChIKey is YVQFFRDLCPKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O3.C33H33F3N8O3/c1-20-40-31(27-15-23(29(34)33(35,36)37)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22;1-20-40-31(27-15-23(29(37)33(34,35)36)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22/h5-17,29H,18-19H2,1-4H3,(H,39,42);5-17,29H,18-19,37H2,1-4H3,(H,39,42).

What are the key properties of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?

4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 1312.78 g/mol, XLogP of 13.63, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine;4-[5-(1-chloro-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 86647073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).