2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine

C50H55ClF6N8O8S2 — CID 158907745

About 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine

2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 158907745) has the molecular formula C50H55ClF6N8O8S2 and a molecular weight of 1109.61 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine
• PubChem CID: 158907745
• Molecular Formula: C50H55ClF6N8O8S2
• Molecular Weight: 1109.61 g/mol
• Exact Mass: 1108.32
• IUPAC Name: 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine
• SMILES: COc1cc(N2CCOCC2)ccc1N.COc1cc(N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.CS(=O)(=O)c1cccc(CNc2cc(Cl)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C25H27F3N4O4S.C14H12ClF3N2O2S.C11H16N2O2/c1-35-23-13-18(32-8-10-36-11-9-32)6-7-21(23)31-24-14-22(20(16-30-24)25(26,27)28)29-15-17-4-3-5-19(12-17)37(2,33)34;1-23(21,22)10-4-2-3-9(5-10)7-19-12-6-13(15)20-8-11(12)14(16,17)18;1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h3-7,12-14,16H,8-11,15H2,1-2H3,(H2,29,30,31);2-6,8H,7H2,1H3,(H,19,20);2-3,8H,4-7,12H2,1H3
• InChIKey: JGGIYGWULALDOJ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 199.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.61
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?

The IUPAC name of 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine (CID 158907745) is 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine.

What is the SMILES notation for 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?

The canonical SMILES for 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(N2CCOCC2)ccc1N.COc1cc(N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.CS(=O)(=O)c1cccc(CNc2cc(Cl)ncc2C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?

The InChIKey is JGGIYGWULALDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S.C14H12ClF3N2O2S.C11H16N2O2/c1-35-23-13-18(32-8-10-36-11-9-32)6-7-21(23)31-24-14-22(20(16-30-24)25(26,27)28)29-15-17-4-3-5-19(12-17)37(2,33)34;1-23(21,22)10-4-2-3-9(5-10)7-19-12-6-13(15)20-8-11(12)14(16,17)18;1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h3-7,12-14,16H,8-11,15H2,1-2H3,(H2,29,30,31);2-6,8H,7H2,1H3,(H,19,20);2-3,8H,4-7,12H2,1H3.

What are the key properties of 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine?

2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 1109.61 g/mol, XLogP of 9.59, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-4-morpholin-4-ylaniline;2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 158907745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).