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

C45H52ClF3N4O — CID 129049761

IUPAC5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile
SMILESCc1c(CCCCN2CCCC(C(F)(F)F)C2)cccc1-c1cccc(COc2cc(CCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C
InChIInChI=1S/C45H52ClF3N4O/c1-32-36(11-4-7-21-53-22-10-14-40(30-53)45(47,48)49)12-8-15-41(32)42-16-9-13-38(33(42)2)31-54-44-25-37(18-17-34-23-35(26-50)28-51-27-34)39(24-43(44)46)29-52-19-5-3-6-20-52/h8-9,12-13,15-16,23-25,27-28,40H,3-7,10-11,14,17-22,29-31H2,1-2H3
InChIKeyYJCXVLVWRUVIKY-UHFFFAOYSA-N
MW757.39 g/mol
LogP10.84
Rot. Bonds14

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

5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile (PubChem CID 129049761) has the molecular formula C45H52ClF3N4O and a molecular weight of 757.39 g/mol. Its IUPAC name is 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile
PubChem CID129049761
Molecular FormulaC45H52ClF3N4O
Molecular Weight757.39 g/mol
Exact Mass756.38
IUPAC Name5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile
SMILESCc1c(CCCCN2CCCC(C(F)(F)F)C2)cccc1-c1cccc(COc2cc(CCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C
InChIInChI=1S/C45H52ClF3N4O/c1-32-36(11-4-7-21-53-22-10-14-40(30-53)45(47,48)49)12-8-15-41(32)42-16-9-13-38(33(42)2)31-54-44-25-37(18-17-34-23-35(26-50)28-51-27-34)39(24-43(44)46)29-52-19-5-3-6-20-52/h8-9,12-13,15-16,23-25,27-28,40H,3-7,10-11,14,17-22,29-31H2,1-2H3
InChIKeyYJCXVLVWRUVIKY-UHFFFAOYSA-N
XLogP10.84
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.39
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile (CID 129049761) is 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile is Cc1c(CCCCN2CCCC(C(F)(F)F)C2)cccc1-c1cccc(COc2cc(CCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)c1C.
What is the InChIKey of 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile?
The InChIKey is YJCXVLVWRUVIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClF3N4O/c1-32-36(11-4-7-21-53-22-10-14-40(30-53)45(47,48)49)12-8-15-41(32)42-16-9-13-38(33(42)2)31-54-44-25-37(18-17-34-23-35(26-50)28-51-27-34)39(24-43(44)46)29-52-19-5-3-6-20-52/h8-9,12-13,15-16,23-25,27-28,40H,3-7,10-11,14,17-22,29-31H2,1-2H3.
What are the key properties of 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile?
5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile has a molecular weight of 757.39 g/mol, XLogP of 10.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenyl]phenyl]methoxy]-2-(piperidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129049761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).