5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane

C41H42ClF3N4O — CID 142460053

IUPAC5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CNCc1ccc(-c2cccc(-c3cccc(CCc4cc(OCc5cncc(C#N)c5)c(CNC)cc4Cl)c3C)c2C)cc1
InChIInChI=1S/C39H39ClN4O.C2H3F3/c1-26-31(7-5-9-36(26)37-10-6-8-35(27(37)2)32-13-11-28(12-14-32)21-42-3)15-16-33-19-39(34(24-43-4)18-38(33)40)45-25-30-17-29(20-41)22-44-23-30;1-2(3,4)5/h5-14,17-19,22-23,42-43H,15-16,21,24-25H2,1-4H3;1H3
InChIKeyRXGUUWGGUBVUTJ-UHFFFAOYSA-N
MW699.26 g/mol
LogP9.93
Rot. Bonds12

About 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane

5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane (PubChem CID 142460053) has the molecular formula C41H42ClF3N4O and a molecular weight of 699.26 g/mol. Its IUPAC name is 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane.

Molecular Properties

Compound Name5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane
PubChem CID142460053
Molecular FormulaC41H42ClF3N4O
Molecular Weight699.26 g/mol
Exact Mass698.30
IUPAC Name5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CNCc1ccc(-c2cccc(-c3cccc(CCc4cc(OCc5cncc(C#N)c5)c(CNC)cc4Cl)c3C)c2C)cc1
InChIInChI=1S/C39H39ClN4O.C2H3F3/c1-26-31(7-5-9-36(26)37-10-6-8-35(27(37)2)32-13-11-28(12-14-32)21-42-3)15-16-33-19-39(34(24-43-4)18-38(33)40)45-25-30-17-29(20-41)22-44-23-30;1-2(3,4)5/h5-14,17-19,22-23,42-43H,15-16,21,24-25H2,1-4H3;1H3
InChIKeyRXGUUWGGUBVUTJ-UHFFFAOYSA-N
XLogP9.93
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.26
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane?
The IUPAC name of 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane (CID 142460053) is 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane.
What is the SMILES notation for 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane?
The canonical SMILES for 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane is CC(F)(F)F.CNCc1ccc(-c2cccc(-c3cccc(CCc4cc(OCc5cncc(C#N)c5)c(CNC)cc4Cl)c3C)c2C)cc1.
What is the InChIKey of 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane?
The InChIKey is RXGUUWGGUBVUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN4O.C2H3F3/c1-26-31(7-5-9-36(26)37-10-6-8-35(27(37)2)32-13-11-28(12-14-32)21-42-3)15-16-33-19-39(34(24-43-4)18-38(33)40)45-25-30-17-29(20-41)22-44-23-30;1-2(3,4)5/h5-14,17-19,22-23,42-43H,15-16,21,24-25H2,1-4H3;1H3.
What are the key properties of 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane?
5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane has a molecular weight of 699.26 g/mol, XLogP of 9.93, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-(methylaminomethyl)-5-[2-[2-methyl-3-[2-methyl-3-[4-(methylaminomethyl)phenyl]phenyl]phenyl]ethyl]phenoxy]methyl]pyridine-3-carbonitrile;1,1,1-trifluoroethane is sourced from PubChem (CID 142460053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).