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

C43H48ClF3N4O4 — CID 129046483

IUPAC5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN2CCOC(C(F)(F)F)C2)c1C
InChIInChI=1S/C43H48ClF3N4O4/c1-29-9-4-5-15-51(29)25-35-20-38(44)41(21-40(35)54-27-33-19-32(22-48)23-49-24-33)55-28-34-10-6-11-36(30(34)2)37-12-7-13-39(31(37)3)52-17-8-14-50-16-18-53-42(26-50)43(45,46)47/h6-7,10-13,19-21,23-24,29,42H,4-5,8-9,14-18,25-28H2,1-3H3/t29-,42?/m1/s1
InChIKeyYZIXTILWETZCBC-MRQBGNCASA-N
MW777.33 g/mol
LogP9.45
Rot. Bonds14

About 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046483) has the molecular formula C43H48ClF3N4O4 and a molecular weight of 777.33 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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID129046483
Molecular FormulaC43H48ClF3N4O4
Molecular Weight777.33 g/mol
Exact Mass776.33
IUPAC Name5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN2CCOC(C(F)(F)F)C2)c1C
InChIInChI=1S/C43H48ClF3N4O4/c1-29-9-4-5-15-51(29)25-35-20-38(44)41(21-40(35)54-27-33-19-32(22-48)23-49-24-33)55-28-34-10-6-11-36(30(34)2)37-12-7-13-39(31(37)3)52-17-8-14-50-16-18-53-42(26-50)43(45,46)47/h6-7,10-13,19-21,23-24,29,42H,4-5,8-9,14-18,25-28H2,1-3H3/t29-,42?/m1/s1
InChIKeyYZIXTILWETZCBC-MRQBGNCASA-N
XLogP9.45
TPSA80.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.33
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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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-[[(2R)-2-methylpiperidin-1-yl]methyl]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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046483) is 5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-[2-(trifluoromethyl)morpholin-4-yl]propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]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-[[(2R)-2-methylpiperidin-1-yl]methyl]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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is YZIXTILWETZCBC-MRQBGNCASA-N. The full InChI is InChI=1S/C43H48ClF3N4O4/c1-29-9-4-5-15-51(29)25-35-20-38(44)41(21-40(35)54-27-33-19-32(22-48)23-49-24-33)55-28-34-10-6-11-36(30(34)2)37-12-7-13-39(31(37)3)52-17-8-14-50-16-18-53-42(26-50)43(45,46)47/h6-7,10-13,19-21,23-24,29,42H,4-5,8-9,14-18,25-28H2,1-3H3/t29-,42?/m1/s1.
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-[[(2R)-2-methylpiperidin-1-yl]methyl]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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 777.33 g/mol, XLogP of 9.45, 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-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).