5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C42H46ClF3N4O4 — CID 145296437

About 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145296437) has the molecular formula C42H46ClF3N4O4 and a molecular weight of 763.30 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145296437
• Molecular Formula: C42H46ClF3N4O4
• Molecular Weight: 763.30 g/mol
• Exact Mass: 762.32
• IUPAC Name: 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCOC(C(F)(F)F)C2)c1C
• InChI: InChI=1S/C42H46ClF3N4O4/c1-29-33(9-6-10-35(29)36-11-7-12-38(30(36)2)51-17-8-15-50-16-18-52-41(26-50)42(44,45)46)28-54-40-21-39(53-27-32-19-31(22-47)23-48-24-32)34(20-37(40)43)25-49-13-4-3-5-14-49/h6-7,9-12,19-21,23-24,41H,3-5,8,13-18,25-28H2,1-2H3
• InChIKey: RFLHZRZSKHMBOQ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 80.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.30
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 145296437) is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1cccc(OCCCN2CCOC(C(F)(F)F)C2)c1C.

What is the InChIKey of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is RFLHZRZSKHMBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClF3N4O4/c1-29-33(9-6-10-35(29)36-11-7-12-38(30(36)2)51-17-8-15-50-16-18-52-41(26-50)42(44,45)46)28-54-40-21-39(53-27-32-19-31(22-47)23-48-24-32)34(20-37(40)43)25-49-13-4-3-5-14-49/h6-7,9-12,19-21,23-24,41H,3-5,8,13-18,25-28H2,1-2H3.

What are the key properties of 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 763.30 g/mol, XLogP of 9.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145296437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).