methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline

C64H74F6N14O5 — CID 158109925

About methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline

methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 158109925) has the molecular formula C64H74F6N14O5 and a molecular weight of 1233.38 g/mol. Its IUPAC name is methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
• PubChem CID: 158109925
• Molecular Formula: C64H74F6N14O5
• Molecular Weight: 1233.38 g/mol
• Exact Mass: 1232.59
• IUPAC Name: methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
• SMILES: C.C.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H32F3N7O2.C19H19N5O3.C12H15F3N2.2CH4/c1-21-4-5-23(30(42)36-26-13-22(19-39-6-2-3-7-39)12-25(16-26)31(32,33)34)15-29(21)41-20-28(37-38-41)24-14-27(18-35-17-24)40-8-10-43-11-9-40;1-13-2-3-14(19(25)26)9-18(13)24-12-17(21-22-24)15-8-16(11-20-10-15)23-4-6-27-7-5-23;13-12(14,15)10-5-9(6-11(16)7-10)8-17-3-1-2-4-17;;/h4-5,12-18,20H,2-3,6-11,19H2,1H3,(H,36,42);2-3,8-12H,4-7H2,1H3,(H,25,26);5-7H,1-4,8,16H2;2*1H4
• InChIKey: FQHLQASVJAGRMQ-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 211.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.38
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?

The IUPAC name of methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline (CID 158109925) is methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline.

What is the SMILES notation for methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?

The canonical SMILES for methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline is C.C.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1.

What is the InChIKey of methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?

The InChIKey is FQHLQASVJAGRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2.C19H19N5O3.C12H15F3N2.2CH4/c1-21-4-5-23(30(42)36-26-13-22(19-39-6-2-3-7-39)12-25(16-26)31(32,33)34)15-29(21)41-20-28(37-38-41)24-14-27(18-35-17-24)40-8-10-43-11-9-40;1-13-2-3-14(19(25)26)9-18(13)24-12-17(21-22-24)15-8-16(11-20-10-15)23-4-6-27-7-5-23;13-12(14,15)10-5-9(6-11(16)7-10)8-17-3-1-2-4-17;;/h4-5,12-18,20H,2-3,6-11,19H2,1H3,(H,36,42);2-3,8-12H,4-7H2,1H3,(H,25,26);5-7H,1-4,8,16H2;2*1H4.

What are the key properties of methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline?

methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline has a molecular weight of 1233.38 g/mol, XLogP of 11.67, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 158109925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).