[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone

C49H50F6N10O3 — CID 144902901

About [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone

[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone (PubChem CID 144902901) has the molecular formula C49H50F6N10O3 and a molecular weight of 940.99 g/mol. Its IUPAC name is [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone
• PubChem CID: 144902901
• Molecular Formula: C49H50F6N10O3
• Molecular Weight: 940.99 g/mol
• Exact Mass: 940.40
• IUPAC Name: [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(CCc3cn(-c4ccc(C)cc4C(=O)N4CCC[C@@H](C)C4CNc4ccc(C(F)(F)F)cn4)nn3)/C2=C\Oc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C49H50F6N10O3/c1-30-9-15-38(34-23-59-62(4)27-34)39(21-30)46(66)64-20-6-8-33(43(64)29-68-45-18-13-36(25-58-45)49(53,54)55)11-14-37-28-65(61-60-37)41-16-10-31(2)22-40(41)47(67)63-19-5-7-32(3)42(63)26-57-44-17-12-35(24-56-44)48(50,51)52/h9-10,12-13,15-18,21-25,27-29,32-33,42H,5-8,11,14,19-20,26H2,1-4H3,(H,56,57)/b43-29+/t32-,33?,42?/m1/s1
• InChIKey: SNUOUAPLYAWKLH-DVBRTCFISA-N
• XLogP: 9.87
• TPSA: 136.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.99
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone?

The IUPAC name of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone (CID 144902901) is [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone.

What is the SMILES notation for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone?

The canonical SMILES for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone is Cc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(CCc3cn(-c4ccc(C)cc4C(=O)N4CCC[C@@H](C)C4CNc4ccc(C(F)(F)F)cn4)nn3)/C2=C\Oc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone?

The InChIKey is SNUOUAPLYAWKLH-DVBRTCFISA-N. The full InChI is InChI=1S/C49H50F6N10O3/c1-30-9-15-38(34-23-59-62(4)27-34)39(21-30)46(66)64-20-6-8-33(43(64)29-68-45-18-13-36(25-58-45)49(53,54)55)11-14-37-28-65(61-60-37)41-16-10-31(2)22-40(41)47(67)63-19-5-7-32(3)42(63)26-57-44-17-12-35(24-56-44)48(50,51)52/h9-10,12-13,15-18,21-25,27-29,32-33,42H,5-8,11,14,19-20,26H2,1-4H3,(H,56,57)/b43-29+/t32-,33?,42?/m1/s1.

What are the key properties of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone?

[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone has a molecular weight of 940.99 g/mol, XLogP of 9.87, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2E)-3-[2-[1-[4-methyl-2-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethylidene]piperidin-1-yl]methanone is sourced from PubChem (CID 144902901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).