N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C26H21ClF3N5O2 — CID 141359251

About N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 141359251) has the molecular formula C26H21ClF3N5O2 and a molecular weight of 527.93 g/mol. Its IUPAC name is N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 141359251
• Molecular Formula: C26H21ClF3N5O2
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1ccncc1-c1nc(Nc2ccc(C(=O)Nc3cc(CCl)ccc3C)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C26H21ClF3N5O2/c1-15-3-4-16(12-27)11-21(15)34-24(36)17-5-7-18(8-6-17)33-25-32-14-20(26(28,29)30)23(35-25)19-13-31-10-9-22(19)37-2/h3-11,13-14H,12H2,1-2H3,(H,34,36)(H,32,33,35)
• InChIKey: SEUUONATEXXXPO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 141359251) is N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1ccncc1-c1nc(Nc2ccc(C(=O)Nc3cc(CCl)ccc3C)cc2)ncc1C(F)(F)F.

What is the InChIKey of N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is SEUUONATEXXXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O2/c1-15-3-4-16(12-27)11-21(15)34-24(36)17-5-7-18(8-6-17)33-25-32-14-20(26(28,29)30)23(35-25)19-13-31-10-9-22(19)37-2/h3-11,13-14H,12H2,1-2H3,(H,34,36)(H,32,33,35).

What are the key properties of N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 527.93 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(chloromethyl)-2-methylphenyl]-4-[[4-(4-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 141359251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).